Carbestrol

Carbestrol

Molecular structure via molpic based on CDK

Rotamer []

Conformer structure via JSmol

Physical properties []
Molecular mass	274.35 g/mol [1]
Predicted LogP	3.1 [1]

Structural Identifiers []
Molecular formula	C17H22O3 [1]
IUPAC name	3-ethyl-4-(4-methoxyphenyl)-2-methylcyclohex-3-ene-1-carboxylic acid [1]
SMILES	CCC1=C(CCC(C1C)C(=O)O)C2=CC=C(C=C2)OC [1]
InChI	InChI=1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19) [1]
InChIKey	VJKVHUZOVAWKEB-UHFFFAOYSA-N [1]

Carbestrol (also known as 3-Ethyl-4-(4-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid, U 2911, 3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid, Mls002638713, 3-Cyclohexene-1-carboxylic acid, 3-ethyl-4-(4-methoxyphenyl)-2-methyl-, 3-Cyclohexene-1-carboxylic acid, 3-ethyl-4-(p-methoxyphenyl)-2-methyl-, 6-Ethyl-4'-methoxy-5-methyl-2,3,4,5-tetrahydro-[1,1'-biphenyl]-4-carboxylic acid, ORF 2166, C85AI8SOCH or 2-Methyl-3-ethyl-4-p-methoxyphenyl-Δ(sup 3)-cyclohexene carboxylic acid)