4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid

C9H15ClO2 — CID 4227726

IUPAC4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(Cl)CCC(C)(C(=O)O)CC1
InChIInChI=1S/C9H15ClO2/c1-8(7(11)12)3-5-9(2,10)6-4-8/h3-6H2,1-2H3,(H,11,12)
InChIKeyLANSGLVHTKMZNO-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.65
Rot. Bonds1

About 4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid

4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 4227726) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is 4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID4227726
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(Cl)CCC(C)(C(=O)O)CC1
InChIInChI=1S/C9H15ClO2/c1-8(7(11)12)3-5-9(2,10)6-4-8/h3-6H2,1-2H3,(H,11,12)
InChIKeyLANSGLVHTKMZNO-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid (CID 4227726) is 4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid is CC1(Cl)CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is LANSGLVHTKMZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-8(7(11)12)3-5-9(2,10)6-4-8/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid?
4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 190.67 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 4227726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).