3-chloro-1,5,5-trimethylcyclohexene

C9H15Cl — CID 65174084

IUPAC3-chloro-1,5,5-trimethylcyclohexene
SMILESCC1=CC(Cl)CC(C)(C)C1
InChIInChI=1S/C9H15Cl/c1-7-4-8(10)6-9(2,3)5-7/h4,8H,5-6H2,1-3H3
InChIKeyRXWKZFMNNGCDOM-UHFFFAOYSA-N
MW158.67 g/mol
LogP3.36
Rot. Bonds

About 3-chloro-1,5,5-trimethylcyclohexene

3-chloro-1,5,5-trimethylcyclohexene (PubChem CID 65174084) has the molecular formula C9H15Cl and a molecular weight of 158.67 g/mol. Its IUPAC name is 3-chloro-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name3-chloro-1,5,5-trimethylcyclohexene
PubChem CID65174084
Molecular FormulaC9H15Cl
Molecular Weight158.67 g/mol
Exact Mass158.09
IUPAC Name3-chloro-1,5,5-trimethylcyclohexene
SMILESCC1=CC(Cl)CC(C)(C)C1
InChIInChI=1S/C9H15Cl/c1-7-4-8(10)6-9(2,3)5-7/h4,8H,5-6H2,1-3H3
InChIKeyRXWKZFMNNGCDOM-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.67
LogP ≤ 53.36
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 3-chloro-1,5,5-trimethylcyclohexene 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 3-chloro-1,5,5-trimethylcyclohexene?
The IUPAC name of 3-chloro-1,5,5-trimethylcyclohexene (CID 65174084) is 3-chloro-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 3-chloro-1,5,5-trimethylcyclohexene?
The canonical SMILES for 3-chloro-1,5,5-trimethylcyclohexene is CC1=CC(Cl)CC(C)(C)C1.
What is the InChIKey of 3-chloro-1,5,5-trimethylcyclohexene?
The InChIKey is RXWKZFMNNGCDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl/c1-7-4-8(10)6-9(2,3)5-7/h4,8H,5-6H2,1-3H3.
What are the key properties of 3-chloro-1,5,5-trimethylcyclohexene?
3-chloro-1,5,5-trimethylcyclohexene has a molecular weight of 158.67 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 65174084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).