4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid

C25H30O2 — CID 54471234

IUPAC4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid
SMILESCCCC=Cc1ccc(-c2cc(C3CCC(C)CC3)ccc2C(=O)O)cc1
InChIInChI=1S/C25H30O2/c1-3-4-5-6-19-9-13-21(14-10-19)24-17-22(15-16-23(24)25(26)27)20-11-7-18(2)8-12-20/h5-6,9-10,13-18,20H,3-4,7-8,11-12H2,1-2H3,(H,26,27)
InChIKeyXINBPVLUKMSSKX-UHFFFAOYSA-N
MW362.51 g/mol
LogP7.16
Rot. Bonds6

About 4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid

4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid (PubChem CID 54471234) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid
PubChem CID54471234
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Name4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid
SMILESCCCC=Cc1ccc(-c2cc(C3CCC(C)CC3)ccc2C(=O)O)cc1
InChIInChI=1S/C25H30O2/c1-3-4-5-6-19-9-13-21(14-10-19)24-17-22(15-16-23(24)25(26)27)20-11-7-18(2)8-12-20/h5-6,9-10,13-18,20H,3-4,7-8,11-12H2,1-2H3,(H,26,27)
InChIKeyXINBPVLUKMSSKX-UHFFFAOYSA-N
XLogP7.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid?
The IUPAC name of 4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid (CID 54471234) is 4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid.
What is the SMILES notation for 4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid?
The canonical SMILES for 4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid is CCCC=Cc1ccc(-c2cc(C3CCC(C)CC3)ccc2C(=O)O)cc1.
What is the InChIKey of 4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid?
The InChIKey is XINBPVLUKMSSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O2/c1-3-4-5-6-19-9-13-21(14-10-19)24-17-22(15-16-23(24)25(26)27)20-11-7-18(2)8-12-20/h5-6,9-10,13-18,20H,3-4,7-8,11-12H2,1-2H3,(H,26,27).
What are the key properties of 4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid?
4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid has a molecular weight of 362.51 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid is sourced from PubChem (CID 54471234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).