4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane

C17H31Cl — CID 66036716

IUPAC4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane
SMILESCC(C)(C)C1CCC(CCl)(CC2CCCC2)CC1
InChIInChI=1S/C17H31Cl/c1-16(2,3)15-8-10-17(13-18,11-9-15)12-14-6-4-5-7-14/h14-15H,4-13H2,1-3H3
InChIKeyJRBMRQIQIBQIFN-UHFFFAOYSA-N
MW270.89 g/mol
LogP6.03
Rot. Bonds3

About 4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane

4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane (PubChem CID 66036716) has the molecular formula C17H31Cl and a molecular weight of 270.89 g/mol. Its IUPAC name is 4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane
PubChem CID66036716
Molecular FormulaC17H31Cl
Molecular Weight270.89 g/mol
Exact Mass270.21
IUPAC Name4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane
SMILESCC(C)(C)C1CCC(CCl)(CC2CCCC2)CC1
InChIInChI=1S/C17H31Cl/c1-16(2,3)15-8-10-17(13-18,11-9-15)12-14-6-4-5-7-14/h14-15H,4-13H2,1-3H3
InChIKeyJRBMRQIQIBQIFN-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.89
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)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 4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane?
The IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane (CID 66036716) is 4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane?
The canonical SMILES for 4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane is CC(C)(C)C1CCC(CCl)(CC2CCCC2)CC1.
What is the InChIKey of 4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane?
The InChIKey is JRBMRQIQIBQIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31Cl/c1-16(2,3)15-8-10-17(13-18,11-9-15)12-14-6-4-5-7-14/h14-15H,4-13H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane?
4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane has a molecular weight of 270.89 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(chloromethyl)-1-(cyclopentylmethyl)cyclohexane is sourced from PubChem (CID 66036716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).