4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane

C16H29Cl — CID 63459703

IUPAC4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane
SMILESCC(C)(C)C1CCC(Cl)C(CC2CCCC2)C1
InChIInChI=1S/C16H29Cl/c1-16(2,3)14-8-9-15(17)13(11-14)10-12-6-4-5-7-12/h12-15H,4-11H2,1-3H3
InChIKeySVGYPPRIEAIRQX-UHFFFAOYSA-N
MW256.86 g/mol
LogP5.64
Rot. Bonds2

About 4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane

4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane (PubChem CID 63459703) has the molecular formula C16H29Cl and a molecular weight of 256.86 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane
PubChem CID63459703
Molecular FormulaC16H29Cl
Molecular Weight256.86 g/mol
Exact Mass256.20
IUPAC Name4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane
SMILESCC(C)(C)C1CCC(Cl)C(CC2CCCC2)C1
InChIInChI=1S/C16H29Cl/c1-16(2,3)14-8-9-15(17)13(11-14)10-12-6-4-5-7-12/h12-15H,4-11H2,1-3H3
InChIKeySVGYPPRIEAIRQX-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-chloro-2-(cyclopentylmethyl)cyclohexane?
The IUPAC name of 4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane (CID 63459703) is 4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane?
The canonical SMILES for 4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane is CC(C)(C)C1CCC(Cl)C(CC2CCCC2)C1.
What is the InChIKey of 4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane?
The InChIKey is SVGYPPRIEAIRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29Cl/c1-16(2,3)14-8-9-15(17)13(11-14)10-12-6-4-5-7-12/h12-15H,4-11H2,1-3H3.
What are the key properties of 4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane?
4-tert-butyl-1-chloro-2-(cyclopentylmethyl)cyclohexane 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-chloro-2-(cyclopentylmethyl)cyclohexane is sourced from PubChem (CID 63459703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).