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

C16H29Cl — CID 82945265

IUPAC4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane
SMILESCC(C)(C)C1CCC(CCl)(C2CCCC2)CC1
InChIInChI=1S/C16H29Cl/c1-15(2,3)13-8-10-16(12-17,11-9-13)14-6-4-5-7-14/h13-14H,4-12H2,1-3H3
InChIKeyOBRSPEJXRCZPBF-UHFFFAOYSA-N
MW256.86 g/mol
LogP5.64
Rot. Bonds2

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

4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane (PubChem CID 82945265) has the molecular formula C16H29Cl and a molecular weight of 256.86 g/mol. Its IUPAC name is 4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane
PubChem CID82945265
Molecular FormulaC16H29Cl
Molecular Weight256.86 g/mol
Exact Mass256.20
IUPAC Name4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane
SMILESCC(C)(C)C1CCC(CCl)(C2CCCC2)CC1
InChIInChI=1S/C16H29Cl/c1-15(2,3)13-8-10-16(12-17,11-9-13)14-6-4-5-7-14/h13-14H,4-12H2,1-3H3
InChIKeyOBRSPEJXRCZPBF-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.86
LogP ≤ 55.64
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-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane?
The IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane (CID 82945265) is 4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane?
The canonical SMILES for 4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane is CC(C)(C)C1CCC(CCl)(C2CCCC2)CC1.
What is the InChIKey of 4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane?
The InChIKey is OBRSPEJXRCZPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29Cl/c1-15(2,3)13-8-10-16(12-17,11-9-13)14-6-4-5-7-14/h13-14H,4-12H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane?
4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane has a molecular weight of 256.86 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(chloromethyl)-1-cyclopentylcyclohexane is sourced from PubChem (CID 82945265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).