ISDA: 4QAF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: OMA

IUPAC Name: 10-{(1R,2R)-2-[(2E)-hex-2-en-1-yl]cyclopropyl}decanoic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CC1

InChI: InChI=1S/C3H6/c1-2-3-1/h1-3H2

InChI Key: LVZWSLJZHVFIQJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H34 O2

Molecular weight: 294.472

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 15

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	10-{(1R,2R)-2-[(2E)-hex-2-en-1-yl]cyclopropyl}decanoic acid
OpenEye OEToolkits	1.7.6	10-[(1R,2R)-2-[(E)-hex-2-enyl]cyclopropyl]decanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCCCCCCCCC1CC1C/C=C/CCC
InChI	InChI	1.03	InChI=1S/C19H34O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h4,10,17-18H,2-3,5-9,11-16H2,1H3,(H,20,21)/b10-4+/t17-,18+/m0/s1
InChIKey	InChI	1.03	MGOIQHKBDDJUJK-XVSUHRFUSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC/C=C/C[C@H]1C[C@H]1CCCCCCCCCC(O)=O
SMILES	CACTVS	3.385	CCCC=CC[CH]1C[CH]1CCCCCCCCCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCC/C=C/C[C@H]1C[C@H]1CCCCCCCCCC(=O)O
SMILES	OpenEye OEToolkits	1.7.6	CCCC=CCC1CC1CCCCCCCCCC(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	91754580
ZINC	ZINC000230457724