2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane

C16H29Cl — CID 64767235

IUPAC2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane
SMILESCC1CCC(C(C)(C)CC2CCCC2)C(Cl)C1
InChIInChI=1S/C16H29Cl/c1-12-8-9-14(15(17)10-12)16(2,3)11-13-6-4-5-7-13/h12-15H,4-11H2,1-3H3
InChIKeyXERRYVHWCGECFA-UHFFFAOYSA-N
MW256.86 g/mol
LogP5.64
Rot. Bonds3

About 2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane

2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane (PubChem CID 64767235) has the molecular formula C16H29Cl and a molecular weight of 256.86 g/mol. Its IUPAC name is 2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane.

Molecular Properties

Compound Name2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane
PubChem CID64767235
Molecular FormulaC16H29Cl
Molecular Weight256.86 g/mol
Exact Mass256.20
IUPAC Name2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane
SMILESCC1CCC(C(C)(C)CC2CCCC2)C(Cl)C1
InChIInChI=1S/C16H29Cl/c1-12-8-9-14(15(17)10-12)16(2,3)11-13-6-4-5-7-13/h12-15H,4-11H2,1-3H3
InChIKeyXERRYVHWCGECFA-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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 2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane?
The IUPAC name of 2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane (CID 64767235) is 2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane.
What is the SMILES notation for 2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane?
The canonical SMILES for 2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane is CC1CCC(C(C)(C)CC2CCCC2)C(Cl)C1.
What is the InChIKey of 2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane?
The InChIKey is XERRYVHWCGECFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29Cl/c1-12-8-9-14(15(17)10-12)16(2,3)11-13-6-4-5-7-13/h12-15H,4-11H2,1-3H3.
What are the key properties of 2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane?
2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane has a molecular weight of 256.86 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1-cyclopentyl-2-methylpropan-2-yl)-4-methylcyclohexane is sourced from PubChem (CID 64767235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).