2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

C16H21ClO2 — CID 106870915

IUPAC2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ccc(CC2CC(C)CCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C16H21ClO2/c1-10-4-6-14(16(18)19)13(7-10)9-12-5-3-11(2)8-15(12)17/h3,5,8,10,13-14H,4,6-7,9H2,1-2H3,(H,18,19)
InChIKeyHDUAGFXGUKUCSR-UHFFFAOYSA-N
MW280.79 g/mol
LogP4.33
Rot. Bonds3

About 2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 106870915) has the molecular formula C16H21ClO2 and a molecular weight of 280.79 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID106870915
Molecular FormulaC16H21ClO2
Molecular Weight280.79 g/mol
Exact Mass280.12
IUPAC Name2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ccc(CC2CC(C)CCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C16H21ClO2/c1-10-4-6-14(16(18)19)13(7-10)9-12-5-3-11(2)8-15(12)17/h3,5,8,10,13-14H,4,6-7,9H2,1-2H3,(H,18,19)
InChIKeyHDUAGFXGUKUCSR-UHFFFAOYSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.79
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chloro-4-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 106870913
2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexan-1-ol
CID 106869160
2-[(2-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020551
2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 106870919
2-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103051728
3-[(2-chloro-4-methylphenyl)methyl]-2-methylcyclopentan-1-ol
CID 106870221
2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021533
2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020545
1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106865365
2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021366
2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020954
2,4-dichloro-1-[(2-chloro-5-methylcyclohexyl)methyl]benzene
CID 63461138

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 106870915) is 2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is Cc1ccc(CC2CC(C)CCC2C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is HDUAGFXGUKUCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-10-4-6-14(16(18)19)13(7-10)9-12-5-3-11(2)8-15(12)17/h3,5,8,10,13-14H,4,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 280.79 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 106870915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).