4-(chloromethyl)-5-methylcyclohexene

C8H13Cl — CID 22634736

IUPAC4-(chloromethyl)-5-methylcyclohexene
SMILESCC1CC=CCC1CCl
InChIInChI=1S/C8H13Cl/c1-7-4-2-3-5-8(7)6-9/h2-3,7-8H,4-6H2,1H3
InChIKeyUYMMHKLIISZABR-UHFFFAOYSA-N
MW144.65 g/mol
LogP2.83
Rot. Bonds1

About 4-(chloromethyl)-5-methylcyclohexene

4-(chloromethyl)-5-methylcyclohexene (PubChem CID 22634736) has the molecular formula C8H13Cl and a molecular weight of 144.65 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methylcyclohexene.

Molecular Properties

Compound Name4-(chloromethyl)-5-methylcyclohexene
PubChem CID22634736
Molecular FormulaC8H13Cl
Molecular Weight144.65 g/mol
Exact Mass144.07
IUPAC Name4-(chloromethyl)-5-methylcyclohexene
SMILESCC1CC=CCC1CCl
InChIInChI=1S/C8H13Cl/c1-7-4-2-3-5-8(7)6-9/h2-3,7-8H,4-6H2,1H3
InChIKeyUYMMHKLIISZABR-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.65
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-5-methylcyclohexene 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-(chloromethyl)-5-methylcyclohexene?
The IUPAC name of 4-(chloromethyl)-5-methylcyclohexene (CID 22634736) is 4-(chloromethyl)-5-methylcyclohexene.
What is the SMILES notation for 4-(chloromethyl)-5-methylcyclohexene?
The canonical SMILES for 4-(chloromethyl)-5-methylcyclohexene is CC1CC=CCC1CCl.
What is the InChIKey of 4-(chloromethyl)-5-methylcyclohexene?
The InChIKey is UYMMHKLIISZABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl/c1-7-4-2-3-5-8(7)6-9/h2-3,7-8H,4-6H2,1H3.
What are the key properties of 4-(chloromethyl)-5-methylcyclohexene?
4-(chloromethyl)-5-methylcyclohexene has a molecular weight of 144.65 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-methylcyclohexene is sourced from PubChem (CID 22634736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).