4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane

C16H29Cl — CID 82945696

IUPAC4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane
SMILESCCCCC1CCC(CCl)(C2CCCC2)CC1
InChIInChI=1S/C16H29Cl/c1-2-3-6-14-9-11-16(13-17,12-10-14)15-7-4-5-8-15/h14-15H,2-13H2,1H3
InChIKeyBTSUUAHDBDHATJ-UHFFFAOYSA-N
MW256.86 g/mol
LogP5.78
Rot. Bonds5

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

4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane (PubChem CID 82945696) has the molecular formula C16H29Cl and a molecular weight of 256.86 g/mol. Its IUPAC name is 4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane.

Molecular Properties

Compound Name4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane
PubChem CID82945696
Molecular FormulaC16H29Cl
Molecular Weight256.86 g/mol
Exact Mass256.20
IUPAC Name4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane
SMILESCCCCC1CCC(CCl)(C2CCCC2)CC1
InChIInChI=1S/C16H29Cl/c1-2-3-6-14-9-11-16(13-17,12-10-14)15-7-4-5-8-15/h14-15H,2-13H2,1H3
InChIKeyBTSUUAHDBDHATJ-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.86
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane?
The IUPAC name of 4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane (CID 82945696) is 4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane.
What is the SMILES notation for 4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane?
The canonical SMILES for 4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane is CCCCC1CCC(CCl)(C2CCCC2)CC1.
What is the InChIKey of 4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane?
The InChIKey is BTSUUAHDBDHATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29Cl/c1-2-3-6-14-9-11-16(13-17,12-10-14)15-7-4-5-8-15/h14-15H,2-13H2,1H3.
What are the key properties of 4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane?
4-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane has a molecular weight of 256.86 g/mol, XLogP of 5.78, 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-cyclopentylcyclohexane is sourced from PubChem (CID 82945696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).