ISDA: 9PE1

Structural Complex

Chemical ID: A1CHR

IUPAC Name: (10R,12S)-10,12-dimethyltetradecanoic acid

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C16 H32 O2

Molecular weight: 256.424

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 15

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(10R,12S)-10,12-dimethyltetradecanoic acid
OpenEye OEToolkits	3.1.0.0	(10~{R},12~{S})-10,12-dimethyltetradecanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)CCCCCCCCC(C)CC(C)CC
InChI	InChI	1.06	InChI=1S/C16H32O2/c1-4-14(2)13-15(3)11-9-7-5-6-8-10-12-16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/t14-,15+/m0/s1
InChIKey	InChI	1.06	WVVOQHDHMCOQHX-LSDHHAIUSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](C)C[C@H](C)CCCCCCCCC(O)=O
SMILES	CACTVS	3.385	CC[CH](C)C[CH](C)CCCCCCCCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(C)CC(C)CCCCCCCCC(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	12050963
SureChEMBL	SCHEMBL18314429