1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane

C14H27Cl — CID 64728956

IUPAC1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane
SMILESCC(Cl)CC(C)(C)C1CC(C)CC(C)C1
InChIInChI=1S/C14H27Cl/c1-10-6-11(2)8-13(7-10)14(4,5)9-12(3)15/h10-13H,6-9H2,1-5H3
InChIKeyGPKAWBCOHJBBII-UHFFFAOYSA-N
MW230.82 g/mol
LogP5.10
Rot. Bonds3

About 1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane

1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane (PubChem CID 64728956) has the molecular formula C14H27Cl and a molecular weight of 230.82 g/mol. Its IUPAC name is 1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane.

Molecular Properties

Compound Name1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane
PubChem CID64728956
Molecular FormulaC14H27Cl
Molecular Weight230.82 g/mol
Exact Mass230.18
IUPAC Name1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane
SMILESCC(Cl)CC(C)(C)C1CC(C)CC(C)C1
InChIInChI=1S/C14H27Cl/c1-10-6-11(2)8-13(7-10)14(4,5)9-12(3)15/h10-13H,6-9H2,1-5H3
InChIKeyGPKAWBCOHJBBII-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.82
LogP ≤ 55.10
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 1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane?
The IUPAC name of 1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane (CID 64728956) is 1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane.
What is the SMILES notation for 1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane?
The canonical SMILES for 1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane is CC(Cl)CC(C)(C)C1CC(C)CC(C)C1.
What is the InChIKey of 1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane?
The InChIKey is GPKAWBCOHJBBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27Cl/c1-10-6-11(2)8-13(7-10)14(4,5)9-12(3)15/h10-13H,6-9H2,1-5H3.
What are the key properties of 1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane?
1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane has a molecular weight of 230.82 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylpentan-2-yl)-3,5-dimethylcyclohexane is sourced from PubChem (CID 64728956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).