4-methylcyclohexene

C7H12 — CID 11572

IUPAC4-methylcyclohexene
SMILESCC1CC=CCC1
InChIInChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
InChIKeyFSWCCQWDVGZMRD-UHFFFAOYSA-N
MW96.17 g/mol
LogP2.36
Rot. Bonds

About 4-methylcyclohexene

4-methylcyclohexene (PubChem CID 11572) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is 4-methylcyclohexene.

Molecular Properties

Compound Name4-methylcyclohexene
PubChem CID11572
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name4-methylcyclohexene
SMILESCC1CC=CCC1
InChIInChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
InChIKeyFSWCCQWDVGZMRD-UHFFFAOYSA-N
XLogP2.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-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-methylcyclohexene?
The IUPAC name of 4-methylcyclohexene (CID 11572) is 4-methylcyclohexene.
What is the SMILES notation for 4-methylcyclohexene?
The canonical SMILES for 4-methylcyclohexene is CC1CC=CCC1.
What is the InChIKey of 4-methylcyclohexene?
The InChIKey is FSWCCQWDVGZMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3.
What are the key properties of 4-methylcyclohexene?
4-methylcyclohexene has a molecular weight of 96.17 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohexene is sourced from PubChem (CID 11572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).