2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid

C26H38O2 — CID 70004413

IUPAC2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid
SMILESCCCC(=C(C)C(=O)O)C1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C26H38O2/c1-4-5-25(19(3)26(27)28)24-16-14-23(15-17-24)22-12-10-21(11-13-22)20-8-6-18(2)7-9-20/h6-9,21-24H,4-5,10-17H2,1-3H3,(H,27,28)
InChIKeyUETINEDHFKTYMB-UHFFFAOYSA-N
MW382.59 g/mol
LogP7.28
Rot. Bonds6

About 2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid

2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid (PubChem CID 70004413) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid
PubChem CID70004413
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid
SMILESCCCC(=C(C)C(=O)O)C1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C26H38O2/c1-4-5-25(19(3)26(27)28)24-16-14-23(15-17-24)22-12-10-21(11-13-22)20-8-6-18(2)7-9-20/h6-9,21-24H,4-5,10-17H2,1-3H3,(H,27,28)
InChIKeyUETINEDHFKTYMB-UHFFFAOYSA-N
XLogP7.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene
CID 145386737
1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 159746470
2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid
CID 67643112
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20580006
1-[4-[4-(4-pentanoylcyclohexyl)phenyl]cyclohexyl]pentan-1-one
CID 101058020
1-cyclopropyl-4-methylbenzene;methanol
CID 143290478
bis(1-methyl-4-(4-methylcyclohexyl)benzene);hexakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);bis(1-methyl-4-(4-methylphenyl)benzene)
CID 157498601
1-[1-hydroxy-4-(4-methylphenyl)cyclohexyl]propan-1-one
CID 174887781
1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one
CID 70445259
1-(4-cyclohexylcyclohexyl)-4-methylbenzene;ethane
CID 91432939
1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one
CID 70444169
1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
CID 161029870

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid?
The IUPAC name of 2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid (CID 70004413) is 2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid.
What is the SMILES notation for 2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid?
The canonical SMILES for 2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid is CCCC(=C(C)C(=O)O)C1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.
What is the InChIKey of 2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid?
The InChIKey is UETINEDHFKTYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2/c1-4-5-25(19(3)26(27)28)24-16-14-23(15-17-24)22-12-10-21(11-13-22)20-8-6-18(2)7-9-20/h6-9,21-24H,4-5,10-17H2,1-3H3,(H,27,28).
What are the key properties of 2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid?
2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid has a molecular weight of 382.59 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]hex-2-enoic acid is sourced from PubChem (CID 70004413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).