https://scidata.unf.edu/facet/00011290
generated at: 2022-12-12 17:21:32.388437
version: 2

SciData JSON-LD chemical twin file for 2-(dimethylamino)ethyl 2-methylprop-2-enoate
type: scidataFramework
uid: chalklab_chemtwin_JKNCOURZONDCGV-UHFFFAOYSA-N
authors: 1
description: Metadata, identifiers, descriptors and molecular graph about a chemical substance
publisher: Chalk Research Laboratory, University of North Florida
version: 1.1
keywords: chemical twin
keywords: digital twin
keywords: chemical substance
permalink: https://scidata.unf.edu/tranche/chalklab/chemtwin/JKNCOURZONDCGV-UHFFFAOYSA-N.jsonld
toc: sdo:scientificData
toc: sdo:system
toc: sdo:compound
toc: dc:source
toc: dc:rights
ids: obo:IAO_0000578
ids: ss:CHEMINF_000123
ids: ss:CHEMINF_000022
ids: obo:NCIT_C1940
ids: obo:CHEBI_25555
ids: ss:SIO_011118
ids: obo:CHEBI_25805
ids: obo:CHEBI_27594
ids: obo:CHEBI_49637
scidata: scidata
sources: Chalk Research Group - SciData JSON-LD
rights: 1

1
type: author
name: Stuart Chalk
orcid: 0000-0002-0703-7776

scidata
type: scientificData
discipline: w3i:Chemistry
system: system

1
type: substance
name: 2-(dimethylamino)ethyl 2-methylprop-2-enoate
iupacname: 2-(dimethylamino)ethyl 2-methylprop-2-enoate
formula: C8H15NO2
molweight: 157.21
monoisotopicmass: 157.11
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3
inchikey: JKNCOURZONDCGV-UHFFFAOYSA-N
csmiles: O=C(OCCN(C)C)C(=C)C
ismiles: C=C(C)C(=O)OCCN(C)C
casrn: 25154-86-3
pubchem: 17869
chemspider: 16879
chembl: CHEMBL1883484
dsstox: DTXSID1027504

descriptor
type: CHEMINF_000123
heavy atom: 11
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 3
h bond donor: 0
rotatable bond: 5
covalent unit: 1
tautomers: 1
aromatic rings: 0
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000264
chemont: CHEMONTID:0000265
chemont: CHEMONTID:0001093
chemont: CHEMONTID:0001238
chemont: CHEMONTID:0003628
chemont: CHEMONTID:0003626
chemont: CHEMONTID:0000347
chemont: CHEMONTID:0001137
chemont: CHEMONTID:0001831
chemont: CHEMONTID:0002239
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004557

1
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

2
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

3
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

4
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 5.4641
ycoord: 0.2500
zcoord: 0.0000
singlebonds: 2

2
type: CHEBI_33250
element: element/1/
xcoord: 6.3301
ycoord: -1.2500
zcoord: 0.0000
doublebonds: 1

3
type: CHEBI_33250
element: element/2/
xcoord: 2.8660
ycoord: -0.2500
zcoord: 0.0000
singlebonds: 3

4
type: CHEBI_33250
element: element/3/
xcoord: 3.7320
ycoord: 0.2500
zcoord: 0.0000
singlebonds: 4

5
type: CHEBI_33250
element: element/3/
xcoord: 4.5981
ycoord: -0.2500
zcoord: 0.0000
singlebonds: 4

6
type: CHEBI_33250
element: element/3/
xcoord: 2.0000
ycoord: 0.2500
zcoord: 0.0000
singlebonds: 4

7
type: CHEBI_33250
element: element/3/
xcoord: 2.8660
ycoord: -1.2500
zcoord: 0.0000
singlebonds: 4

8
type: CHEBI_33250
element: element/3/
xcoord: 6.3301
ycoord: -0.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

9
type: CHEBI_33250
element: element/3/
xcoord: 7.1962
ycoord: 0.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

10
type: CHEBI_33250
element: element/3/
xcoord: 8.0622
ycoord: -0.2500
zcoord: 0.0000
singlebonds: 4

11
type: CHEBI_33250
element: element/3/
xcoord: 7.1962
ycoord: 1.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

12
type: CHEBI_33250
element: element/4/
xcoord: 4.1306
ycoord: 0.7249
zcoord: 0.0000
singlebonds: 1

13
type: CHEBI_33250
element: element/4/
xcoord: 3.3335
ycoord: 0.7249
zcoord: 0.0000
singlebonds: 1

14
type: CHEBI_33250
element: element/4/
xcoord: 4.1996
ycoord: -0.7249
zcoord: 0.0000
singlebonds: 1

15
type: CHEBI_33250
element: element/4/
xcoord: 4.9966
ycoord: -0.7249
zcoord: 0.0000
singlebonds: 1

16
type: CHEBI_33250
element: element/4/
xcoord: 2.3100
ycoord: 0.7869
zcoord: 0.0000
singlebonds: 1

17
type: CHEBI_33250
element: element/4/
xcoord: 1.4631
ycoord: 0.5600
zcoord: 0.0000
singlebonds: 1

18
type: CHEBI_33250
element: element/4/
xcoord: 1.6900
ycoord: -0.2869
zcoord: 0.0000
singlebonds: 1

19
type: CHEBI_33250
element: element/4/
xcoord: 2.2460
ycoord: -1.2500
zcoord: 0.0000
singlebonds: 1

20
type: CHEBI_33250
element: element/4/
xcoord: 2.8660
ycoord: -1.8700
zcoord: 0.0000
singlebonds: 1

21
type: CHEBI_33250
element: element/4/
xcoord: 3.4860
ycoord: -1.2500
zcoord: 0.0000
singlebonds: 1

22
type: CHEBI_33250
element: element/4/
xcoord: 7.7522
ycoord: -0.7869
zcoord: 0.0000
singlebonds: 1

23
type: CHEBI_33250
element: element/4/
xcoord: 8.5991
ycoord: -0.5600
zcoord: 0.0000
singlebonds: 1

24
type: CHEBI_33250
element: element/4/
xcoord: 8.3722
ycoord: 0.2869
zcoord: 0.0000
singlebonds: 1

25
type: CHEBI_33250
element: element/4/
xcoord: 7.7331
ycoord: 1.5600
zcoord: 0.0000
singlebonds: 1

26
type: CHEBI_33250
element: element/4/
xcoord: 6.6592
ycoord: 1.5600
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/5/

2
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/8/

3
type: SIO_011118
order: 2
atoms: atom/2/
atoms: atom/8/

4
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/4/

5
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/6/

6
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/7/

7
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/5/

8
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/12/

9
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/13/

10
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/14/

11
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/15/

12
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/16/

13
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/17/

14
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/18/

15
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/19/

16
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/20/

17
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/21/

18
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/9/

19
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/10/

20
type: SIO_011118
order: 2
atoms: atom/9/
atoms: atom/11/

21
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/22/

22
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/23/

23
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/24/

24
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/25/

25
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/26/

Chalk Research Group - SciData JSON-LD
type: source
url: https://scidata.unf.edu

1
type: rights
holder: Chalk Research Group - University of North Florida
license: https://creativecommons.org/licenses/by-nc/4.0/