4-butyl-1-(chloromethyl)-1-ethylcyclohexane

C13H25Cl — CID 66035295

IUPAC4-butyl-1-(chloromethyl)-1-ethylcyclohexane
SMILESCCCCC1CCC(CC)(CCl)CC1
InChIInChI=1S/C13H25Cl/c1-3-5-6-12-7-9-13(4-2,11-14)10-8-12/h12H,3-11H2,1-2H3
InChIKeyRBRKSQVMVBSIJX-UHFFFAOYSA-N
MW216.80 g/mol
LogP5.00
Rot. Bonds5

About 4-butyl-1-(chloromethyl)-1-ethylcyclohexane

4-butyl-1-(chloromethyl)-1-ethylcyclohexane (PubChem CID 66035295) has the molecular formula C13H25Cl and a molecular weight of 216.80 g/mol. Its IUPAC name is 4-butyl-1-(chloromethyl)-1-ethylcyclohexane.

Molecular Properties

Compound Name4-butyl-1-(chloromethyl)-1-ethylcyclohexane
PubChem CID66035295
Molecular FormulaC13H25Cl
Molecular Weight216.80 g/mol
Exact Mass216.16
IUPAC Name4-butyl-1-(chloromethyl)-1-ethylcyclohexane
SMILESCCCCC1CCC(CC)(CCl)CC1
InChIInChI=1S/C13H25Cl/c1-3-5-6-12-7-9-13(4-2,11-14)10-8-12/h12H,3-11H2,1-2H3
InChIKeyRBRKSQVMVBSIJX-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.80
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-butyl-1-(chloromethyl)-1-ethylcyclohexane 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

4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane
CID 66036427
4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane
CID 66034185
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
CID 66034852
(4-butyl-1-methylcyclohexyl)methanol
CID 66025172
4-(4-butylcyclohexyl)-1-ethyl-1-hexylcyclohexane
CID 18597121
4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane
CID 107893115
3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole
CID 82870698
4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene
CID 103042014
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene
CID 66034851
1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene
CID 79698209
1-(bromomethyl)-4-butyl-1-octylcyclohexane
CID 66047977
N-[(1,4-dibutylcyclohexyl)methyl]ethanamine
CID 63523259

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(chloromethyl)-1-ethylcyclohexane?
The IUPAC name of 4-butyl-1-(chloromethyl)-1-ethylcyclohexane (CID 66035295) is 4-butyl-1-(chloromethyl)-1-ethylcyclohexane.
What is the SMILES notation for 4-butyl-1-(chloromethyl)-1-ethylcyclohexane?
The canonical SMILES for 4-butyl-1-(chloromethyl)-1-ethylcyclohexane is CCCCC1CCC(CC)(CCl)CC1.
What is the InChIKey of 4-butyl-1-(chloromethyl)-1-ethylcyclohexane?
The InChIKey is RBRKSQVMVBSIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Cl/c1-3-5-6-12-7-9-13(4-2,11-14)10-8-12/h12H,3-11H2,1-2H3.
What are the key properties of 4-butyl-1-(chloromethyl)-1-ethylcyclohexane?
4-butyl-1-(chloromethyl)-1-ethylcyclohexane has a molecular weight of 216.80 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(chloromethyl)-1-ethylcyclohexane is sourced from PubChem (CID 66035295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).