1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane

C20H37Cl — CID 57205272

IUPAC1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane
SMILESClCCCCC1CCC(CCCCC2CCCCC2)CC1
InChIInChI=1S/C20H37Cl/c21-17-7-6-12-20-15-13-19(14-16-20)11-5-4-10-18-8-2-1-3-9-18/h18-20H,1-17H2
InChIKeyXGJRQTJIWTZVOJ-UHFFFAOYSA-N
MW312.97 g/mol
LogP7.34
Rot. Bonds9

About 1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane

1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane (PubChem CID 57205272) has the molecular formula C20H37Cl and a molecular weight of 312.97 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane.

Molecular Properties

Compound Name1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane
PubChem CID57205272
Molecular FormulaC20H37Cl
Molecular Weight312.97 g/mol
Exact Mass312.26
IUPAC Name1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane
SMILESClCCCCC1CCC(CCCCC2CCCCC2)CC1
InChIInChI=1S/C20H37Cl/c21-17-7-6-12-20-15-13-19(14-16-20)11-5-4-10-18-8-2-1-3-9-18/h18-20H,1-17H2
InChIKeyXGJRQTJIWTZVOJ-UHFFFAOYSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.97
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloropentylcyclopentane
CID 91621144
4-cyclopentylbutylcyclohexane
CID 144547696
1-(cyclohexylmethyl)-4-(4-cyclopropylbutyl)cyclohexane
CID 168781110
3-cyclohexadecylpropylcyclohexadecane
CID 57270632
3-cyclobutylpropylcyclohexane
CID 54165208
3-chloropropylcyclohexane;ethane;1-methylazetidine
CID 145242448
4-cycloheptylbutan-1-ol
CID 54439965
5-cyclobutylpentylcyclobutane
CID 173228999
11-cyclohexylundecan-1-ol
CID 18980516
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane?
The IUPAC name of 1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane (CID 57205272) is 1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane.
What is the SMILES notation for 1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane?
The canonical SMILES for 1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane is ClCCCCC1CCC(CCCCC2CCCCC2)CC1.
What is the InChIKey of 1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane?
The InChIKey is XGJRQTJIWTZVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37Cl/c21-17-7-6-12-20-15-13-19(14-16-20)11-5-4-10-18-8-2-1-3-9-18/h18-20H,1-17H2.
What are the key properties of 1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane?
1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane has a molecular weight of 312.97 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-4-(4-cyclohexylbutyl)cyclohexane is sourced from PubChem (CID 57205272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).