1-(chloromethyl)-2-(methoxymethyl)cyclohexane

C9H17ClO — CID 542465

IUPAC1-(chloromethyl)-2-(methoxymethyl)cyclohexane
SMILESCOCC1CCCCC1CCl
InChIInChI=1S/C9H17ClO/c1-11-7-9-5-3-2-4-8(9)6-10/h8-9H,2-7H2,1H3
InChIKeyGVSPXIWIDULWNL-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.68
Rot. Bonds3

About 1-(chloromethyl)-2-(methoxymethyl)cyclohexane

1-(chloromethyl)-2-(methoxymethyl)cyclohexane (PubChem CID 542465) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(methoxymethyl)cyclohexane.

Molecular Properties

Compound Name1-(chloromethyl)-2-(methoxymethyl)cyclohexane
PubChem CID542465
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name1-(chloromethyl)-2-(methoxymethyl)cyclohexane
SMILESCOCC1CCCCC1CCl
InChIInChI=1S/C9H17ClO/c1-11-7-9-5-3-2-4-8(9)6-10/h8-9H,2-7H2,1H3
InChIKeyGVSPXIWIDULWNL-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(chloromethyl)-2-(methoxymethyl)cyclohexane?
The IUPAC name of 1-(chloromethyl)-2-(methoxymethyl)cyclohexane (CID 542465) is 1-(chloromethyl)-2-(methoxymethyl)cyclohexane.
What is the SMILES notation for 1-(chloromethyl)-2-(methoxymethyl)cyclohexane?
The canonical SMILES for 1-(chloromethyl)-2-(methoxymethyl)cyclohexane is COCC1CCCCC1CCl.
What is the InChIKey of 1-(chloromethyl)-2-(methoxymethyl)cyclohexane?
The InChIKey is GVSPXIWIDULWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-11-7-9-5-3-2-4-8(9)6-10/h8-9H,2-7H2,1H3.
What are the key properties of 1-(chloromethyl)-2-(methoxymethyl)cyclohexane?
1-(chloromethyl)-2-(methoxymethyl)cyclohexane has a molecular weight of 176.69 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(methoxymethyl)cyclohexane is sourced from PubChem (CID 542465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).