4-chloro-1-methylcyclohexane-1-carboxylic acid

C8H13ClO2 — CID 12547623

IUPAC4-chloro-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(Cl)CC1
InChIInChI=1S/C8H13ClO2/c1-8(7(10)11)4-2-6(9)3-5-8/h6H,2-5H2,1H3,(H,10,11)
InChIKeyMJPYVADOTNXODZ-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.26
Rot. Bonds1

About 4-chloro-1-methylcyclohexane-1-carboxylic acid

4-chloro-1-methylcyclohexane-1-carboxylic acid (PubChem CID 12547623) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is 4-chloro-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-methylcyclohexane-1-carboxylic acid
PubChem CID12547623
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name4-chloro-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(Cl)CC1
InChIInChI=1S/C8H13ClO2/c1-8(7(10)11)4-2-6(9)3-5-8/h6H,2-5H2,1H3,(H,10,11)
InChIKeyMJPYVADOTNXODZ-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-1-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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-chloro-1-methylcyclohexane-1-carboxylic acid (CID 12547623) is 4-chloro-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-chloro-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-chloro-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(Cl)CC1.
What is the InChIKey of 4-chloro-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is MJPYVADOTNXODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-8(7(10)11)4-2-6(9)3-5-8/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-chloro-1-methylcyclohexane-1-carboxylic acid?
4-chloro-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 176.64 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 12547623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).