2-(chloromethyl)-1,3-dimethylcyclohexane

C9H17Cl — CID 23061579

IUPAC2-(chloromethyl)-1,3-dimethylcyclohexane
SMILESCC1CCCC(C)C1CCl
InChIInChI=1S/C9H17Cl/c1-7-4-3-5-8(2)9(7)6-10/h7-9H,3-6H2,1-2H3
InChIKeyKHYKWXWYSJOCTC-UHFFFAOYSA-N
MW160.69 g/mol
LogP3.30
Rot. Bonds1

About 2-(chloromethyl)-1,3-dimethylcyclohexane

2-(chloromethyl)-1,3-dimethylcyclohexane (PubChem CID 23061579) has the molecular formula C9H17Cl and a molecular weight of 160.69 g/mol. Its IUPAC name is 2-(chloromethyl)-1,3-dimethylcyclohexane.

Molecular Properties

Compound Name2-(chloromethyl)-1,3-dimethylcyclohexane
PubChem CID23061579
Molecular FormulaC9H17Cl
Molecular Weight160.69 g/mol
Exact Mass160.10
IUPAC Name2-(chloromethyl)-1,3-dimethylcyclohexane
SMILESCC1CCCC(C)C1CCl
InChIInChI=1S/C9H17Cl/c1-7-4-3-5-8(2)9(7)6-10/h7-9H,3-6H2,1-2H3
InChIKeyKHYKWXWYSJOCTC-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.69
LogP ≤ 53.30
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-(chloromethyl)-1,3-dimethylcyclohexane?
The IUPAC name of 2-(chloromethyl)-1,3-dimethylcyclohexane (CID 23061579) is 2-(chloromethyl)-1,3-dimethylcyclohexane.
What is the SMILES notation for 2-(chloromethyl)-1,3-dimethylcyclohexane?
The canonical SMILES for 2-(chloromethyl)-1,3-dimethylcyclohexane is CC1CCCC(C)C1CCl.
What is the InChIKey of 2-(chloromethyl)-1,3-dimethylcyclohexane?
The InChIKey is KHYKWXWYSJOCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl/c1-7-4-3-5-8(2)9(7)6-10/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1,3-dimethylcyclohexane?
2-(chloromethyl)-1,3-dimethylcyclohexane has a molecular weight of 160.69 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,3-dimethylcyclohexane is sourced from PubChem (CID 23061579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).