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

C17H23ClO2 — CID 106870919

IUPAC2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCc1ccc(CC2CC(C)(C)CCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C17H23ClO2/c1-11-4-5-12(15(18)8-11)9-13-10-17(2,3)7-6-14(13)16(19)20/h4-5,8,13-14H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyBKFZCZFMXHTTQN-UHFFFAOYSA-N
MW294.82 g/mol
LogP4.72
Rot. Bonds3

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

2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 106870919) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID106870919
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCc1ccc(CC2CC(C)(C)CCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C17H23ClO2/c1-11-4-5-12(15(18)8-11)9-13-10-17(2,3)7-6-14(13)16(19)20/h4-5,8,13-14H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyBKFZCZFMXHTTQN-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid (CID 106870919) is 2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid is Cc1ccc(CC2CC(C)(C)CCC2C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is BKFZCZFMXHTTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-11-4-5-12(15(18)8-11)9-13-10-17(2,3)7-6-14(13)16(19)20/h4-5,8,13-14H,6-7,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 294.82 g/mol, XLogP of 4.72, 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]-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 106870919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).