1-butyl-4-chlorocyclohexane

C10H19Cl — CID 19738722

IUPAC1-butyl-4-chlorocyclohexane
SMILESCCCCC1CCC(Cl)CC1
InChIInChI=1S/C10H19Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h9-10H,2-8H2,1H3
InChIKeyKPDUVEXBWMFUHX-UHFFFAOYSA-N
MW174.72 g/mol
LogP3.97
Rot. Bonds3

About 1-butyl-4-chlorocyclohexane

1-butyl-4-chlorocyclohexane (PubChem CID 19738722) has the molecular formula C10H19Cl and a molecular weight of 174.72 g/mol. Its IUPAC name is 1-butyl-4-chlorocyclohexane.

Molecular Properties

Compound Name1-butyl-4-chlorocyclohexane
PubChem CID19738722
Molecular FormulaC10H19Cl
Molecular Weight174.72 g/mol
Exact Mass174.12
IUPAC Name1-butyl-4-chlorocyclohexane
SMILESCCCCC1CCC(Cl)CC1
InChIInChI=1S/C10H19Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h9-10H,2-8H2,1H3
InChIKeyKPDUVEXBWMFUHX-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.72
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylhexyl chloride
CID 31240
(3-Chloropropyl)cyclohexane
CID 70762
Heptane, 1-chloro-5-methyl-
CID 16876
1-tert-Butyl-4-chlorocyclohexane
CID 3017305
(2-Chloroethyl)cyclohexane
CID 13510170
1-Chloro-4-methylcyclohexane
CID 136731
1-(Chloromethyl)-4-methylcyclohexane
CID 13327355
1,2-Dimethylchlorohexane
CID 61733702
Heptane, 1-chloro-3-methyl-
CID 102789
1-(2-Chloroethyl)-3,5-dimethylcyclohexane
CID 64728937
1-Chloro-4-methyldodecane
CID 10867757
1-Chloro-3-isopropylcyclohexane
CID 44517600

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-chlorocyclohexane?
The IUPAC name of 1-butyl-4-chlorocyclohexane (CID 19738722) is 1-butyl-4-chlorocyclohexane.
What is the SMILES notation for 1-butyl-4-chlorocyclohexane?
The canonical SMILES for 1-butyl-4-chlorocyclohexane is CCCCC1CCC(Cl)CC1.
What is the InChIKey of 1-butyl-4-chlorocyclohexane?
The InChIKey is KPDUVEXBWMFUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h9-10H,2-8H2,1H3.
What are the key properties of 1-butyl-4-chlorocyclohexane?
1-butyl-4-chlorocyclohexane has a molecular weight of 174.72 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-chlorocyclohexane is sourced from PubChem (CID 19738722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).