1-butyl-4-(2-chloroethyl)cyclohexane

C12H23Cl — CID 15085165

IUPAC1-butyl-4-(2-chloroethyl)cyclohexane
SMILESCCCCC1CCC(CCCl)CC1
InChIInChI=1S/C12H23Cl/c1-2-3-4-11-5-7-12(8-6-11)9-10-13/h11-12H,2-10H2,1H3
InChIKeyBHRIWJPJGCKGLY-UHFFFAOYSA-N
MW202.77 g/mol
LogP4.61
Rot. Bonds5

About 1-butyl-4-(2-chloroethyl)cyclohexane

1-butyl-4-(2-chloroethyl)cyclohexane (PubChem CID 15085165) has the molecular formula C12H23Cl and a molecular weight of 202.77 g/mol. Its IUPAC name is 1-butyl-4-(2-chloroethyl)cyclohexane.

Molecular Properties

Compound Name1-butyl-4-(2-chloroethyl)cyclohexane
PubChem CID15085165
Molecular FormulaC12H23Cl
Molecular Weight202.77 g/mol
Exact Mass202.15
IUPAC Name1-butyl-4-(2-chloroethyl)cyclohexane
SMILESCCCCC1CCC(CCCl)CC1
InChIInChI=1S/C12H23Cl/c1-2-3-4-11-5-7-12(8-6-11)9-10-13/h11-12H,2-10H2,1H3
InChIKeyBHRIWJPJGCKGLY-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.77
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butyl-4-(2-chloroethyl)cyclohexane 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 1-butyl-4-(2-chloroethyl)cyclohexane?
The IUPAC name of 1-butyl-4-(2-chloroethyl)cyclohexane (CID 15085165) is 1-butyl-4-(2-chloroethyl)cyclohexane.
What is the SMILES notation for 1-butyl-4-(2-chloroethyl)cyclohexane?
The canonical SMILES for 1-butyl-4-(2-chloroethyl)cyclohexane is CCCCC1CCC(CCCl)CC1.
What is the InChIKey of 1-butyl-4-(2-chloroethyl)cyclohexane?
The InChIKey is BHRIWJPJGCKGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Cl/c1-2-3-4-11-5-7-12(8-6-11)9-10-13/h11-12H,2-10H2,1H3.
What are the key properties of 1-butyl-4-(2-chloroethyl)cyclohexane?
1-butyl-4-(2-chloroethyl)cyclohexane has a molecular weight of 202.77 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(2-chloroethyl)cyclohexane is sourced from PubChem (CID 15085165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).