4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane

C16H31Cl — CID 107893115

IUPAC4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane
SMILESCCCCC1CCC(CCl)(C(C)CCC)CC1
InChIInChI=1S/C16H31Cl/c1-4-6-8-15-9-11-16(13-17,12-10-15)14(3)7-5-2/h14-15H,4-13H2,1-3H3
InChIKeyDOEBJGVFTKEUJB-UHFFFAOYSA-N
MW258.88 g/mol
LogP6.03
Rot. Bonds7

About 4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane

4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane (PubChem CID 107893115) has the molecular formula C16H31Cl and a molecular weight of 258.88 g/mol. Its IUPAC name is 4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane.

Molecular Properties

Compound Name4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane
PubChem CID107893115
Molecular FormulaC16H31Cl
Molecular Weight258.88 g/mol
Exact Mass258.21
IUPAC Name4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane
SMILESCCCCC1CCC(CCl)(C(C)CCC)CC1
InChIInChI=1S/C16H31Cl/c1-4-6-8-15-9-11-16(13-17,12-10-15)14(3)7-5-2/h14-15H,4-13H2,1-3H3
InChIKeyDOEBJGVFTKEUJB-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.88
LogP ≤ 56.03
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

1-tert-Butyl-4-chlorocyclohexane
CID 3017305
1-(2-Chloropropan-2-yl)-4-methylcyclohexane
CID 21630925
Cyclohexane, 2-chloro-4-methyl-1-(1-methylethyl)-, (1R,2S,4S)-rel-
CID 10197918
2-Chloro-4-methyl-1-(1-methylethyl)cyclohexane
CID 85951
(-)-Menthyl Chloride
CID 244509
1-(1-Chloroethyl)-1,4,4-trimethylcyclohexane
CID 171346937
1-(1-Chloroethyl)-1-methylcyclohexane
CID 171355471
(1R,2S,4R)-2-chloro-4-methyl-1-propan-2-ylcyclohexane
CID 12449733
4-(Chloromethyl)-1,1-dimethylcyclohexane
CID 65920411
(+)-Neomenthyl chloride
CID 12449732
Neomenthyl chloride
CID 11084384
trans-4-t-Butyl-1-methylcyclohexyl chloride
CID 12614011

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane?
The IUPAC name of 4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane (CID 107893115) is 4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane.
What is the SMILES notation for 4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane?
The canonical SMILES for 4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane is CCCCC1CCC(CCl)(C(C)CCC)CC1.
What is the InChIKey of 4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane?
The InChIKey is DOEBJGVFTKEUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31Cl/c1-4-6-8-15-9-11-16(13-17,12-10-15)14(3)7-5-2/h14-15H,4-13H2,1-3H3.
What are the key properties of 4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane?
4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane has a molecular weight of 258.88 g/mol, XLogP of 6.03, 7 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-pentan-2-ylcyclohexane is sourced from PubChem (CID 107893115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).