3-chloro-1-cyclohexylcyclohexene

C12H19Cl — CID 65177444

IUPAC3-chloro-1-cyclohexylcyclohexene
SMILESClC1C=C(C2CCCCC2)CCC1
InChIInChI=1S/C12H19Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h9-10,12H,1-8H2
InChIKeyGTVRBGVDCWUUOP-UHFFFAOYSA-N
MW198.74 g/mol
LogP4.28
Rot. Bonds1

About 3-chloro-1-cyclohexylcyclohexene

3-chloro-1-cyclohexylcyclohexene (PubChem CID 65177444) has the molecular formula C12H19Cl and a molecular weight of 198.74 g/mol. Its IUPAC name is 3-chloro-1-cyclohexylcyclohexene.

Molecular Properties

Compound Name3-chloro-1-cyclohexylcyclohexene
PubChem CID65177444
Molecular FormulaC12H19Cl
Molecular Weight198.74 g/mol
Exact Mass198.12
IUPAC Name3-chloro-1-cyclohexylcyclohexene
SMILESClC1C=C(C2CCCCC2)CCC1
InChIInChI=1S/C12H19Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h9-10,12H,1-8H2
InChIKeyGTVRBGVDCWUUOP-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.74
LogP ≤ 54.28
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-cyclohexylcyclohexene 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-cyclohexylcyclohexene?
The IUPAC name of 3-chloro-1-cyclohexylcyclohexene (CID 65177444) is 3-chloro-1-cyclohexylcyclohexene.
What is the SMILES notation for 3-chloro-1-cyclohexylcyclohexene?
The canonical SMILES for 3-chloro-1-cyclohexylcyclohexene is ClC1C=C(C2CCCCC2)CCC1.
What is the InChIKey of 3-chloro-1-cyclohexylcyclohexene?
The InChIKey is GTVRBGVDCWUUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h9-10,12H,1-8H2.
What are the key properties of 3-chloro-1-cyclohexylcyclohexene?
3-chloro-1-cyclohexylcyclohexene has a molecular weight of 198.74 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-cyclohexylcyclohexene is sourced from PubChem (CID 65177444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).