1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid

C20H28O2 — CID 117484269

IUPAC1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)CCC(c2ccccc2C2(C(=O)O)CCCC2)CC1
InChIInChI=1S/C20H28O2/c1-19(2)13-9-15(10-14-19)16-7-3-4-8-17(16)20(18(21)22)11-5-6-12-20/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,21,22)
InChIKeyCKUNTAWMXDAFJL-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.27
Rot. Bonds3

About 1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid

1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid (PubChem CID 117484269) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid
PubChem CID117484269
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)CCC(c2ccccc2C2(C(=O)O)CCCC2)CC1
InChIInChI=1S/C20H28O2/c1-19(2)13-9-15(10-14-19)16-7-3-4-8-17(16)20(18(21)22)11-5-6-12-20/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,21,22)
InChIKeyCKUNTAWMXDAFJL-UHFFFAOYSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-cyclobutylphenyl)cyclopentane-1-carboxylic acid
CID 117362898
1-(2-cyclohexylphenyl)cyclobutane-1-carboxylic acid
CID 117399697
1-(2-cyclohexylphenyl)cyclopropane-1-carboxylic acid
CID 117362895
1-(2-piperidin-4-ylphenyl)cyclohexane-1-carboxylic acid
CID 117463979
1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid
CID 117466009
1-(2-piperidin-4-ylphenyl)cyclobutane-1-carboxylic acid
CID 117402401
1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid
CID 117436365
1-[2-(1-methylpyrrolidin-3-yl)phenyl]cyclopentane-1-carboxylic acid
CID 117436356
1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117367993
1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid
CID 117484282
1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclohexan-1-amine
CID 117460026
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid (CID 117484269) is 1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid is CC1(C)CCC(c2ccccc2C2(C(=O)O)CCCC2)CC1.
What is the InChIKey of 1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is CKUNTAWMXDAFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-19(2)13-9-15(10-14-19)16-7-3-4-8-17(16)20(18(21)22)11-5-6-12-20/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid?
1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 300.44 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117484269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).