4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane

C14H25Cl — CID 130596602

IUPAC4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane
SMILESCC1(C)CCC(CC2CCCC2Cl)CC1
InChIInChI=1S/C14H25Cl/c1-14(2)8-6-11(7-9-14)10-12-4-3-5-13(12)15/h11-13H,3-10H2,1-2H3
InChIKeySGMRAIMDMSBUHX-UHFFFAOYSA-N
MW228.81 g/mol
LogP5.00
Rot. Bonds2

About 4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane

4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane (PubChem CID 130596602) has the molecular formula C14H25Cl and a molecular weight of 228.81 g/mol. Its IUPAC name is 4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane.

Molecular Properties

Compound Name4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane
PubChem CID130596602
Molecular FormulaC14H25Cl
Molecular Weight228.81 g/mol
Exact Mass228.16
IUPAC Name4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane
SMILESCC1(C)CCC(CC2CCCC2Cl)CC1
InChIInChI=1S/C14H25Cl/c1-14(2)8-6-11(7-9-14)10-12-4-3-5-13(12)15/h11-13H,3-10H2,1-2H3
InChIKeySGMRAIMDMSBUHX-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.81
LogP ≤ 55.00
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-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane?
The IUPAC name of 4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane (CID 130596602) is 4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane.
What is the SMILES notation for 4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane?
The canonical SMILES for 4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane is CC1(C)CCC(CC2CCCC2Cl)CC1.
What is the InChIKey of 4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane?
The InChIKey is SGMRAIMDMSBUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25Cl/c1-14(2)8-6-11(7-9-14)10-12-4-3-5-13(12)15/h11-13H,3-10H2,1-2H3.
What are the key properties of 4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane?
4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane has a molecular weight of 228.81 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorocyclopentyl)methyl]-1,1-dimethylcyclohexane is sourced from PubChem (CID 130596602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).