4-(chloromethoxy)-1,2-dimethylcyclohexane

C9H17ClO — CID 79529605

IUPAC4-(chloromethoxy)-1,2-dimethylcyclohexane
SMILESCC1CCC(OCCl)CC1C
InChIInChI=1S/C9H17ClO/c1-7-3-4-9(11-6-10)5-8(7)2/h7-9H,3-6H2,1-2H3
InChIKeyMSDNIDUVZKZQTI-UHFFFAOYSA-N
MW176.69 g/mol
LogP3.02
Rot. Bonds2

About 4-(chloromethoxy)-1,2-dimethylcyclohexane

4-(chloromethoxy)-1,2-dimethylcyclohexane (PubChem CID 79529605) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 4-(chloromethoxy)-1,2-dimethylcyclohexane.

Molecular Properties

Compound Name4-(chloromethoxy)-1,2-dimethylcyclohexane
PubChem CID79529605
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name4-(chloromethoxy)-1,2-dimethylcyclohexane
SMILESCC1CCC(OCCl)CC1C
InChIInChI=1S/C9H17ClO/c1-7-3-4-9(11-6-10)5-8(7)2/h7-9H,3-6H2,1-2H3
InChIKeyMSDNIDUVZKZQTI-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 53.02
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 4-(chloromethoxy)-1,2-dimethylcyclohexane?
The IUPAC name of 4-(chloromethoxy)-1,2-dimethylcyclohexane (CID 79529605) is 4-(chloromethoxy)-1,2-dimethylcyclohexane.
What is the SMILES notation for 4-(chloromethoxy)-1,2-dimethylcyclohexane?
The canonical SMILES for 4-(chloromethoxy)-1,2-dimethylcyclohexane is CC1CCC(OCCl)CC1C.
What is the InChIKey of 4-(chloromethoxy)-1,2-dimethylcyclohexane?
The InChIKey is MSDNIDUVZKZQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-7-3-4-9(11-6-10)5-8(7)2/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-(chloromethoxy)-1,2-dimethylcyclohexane?
4-(chloromethoxy)-1,2-dimethylcyclohexane has a molecular weight of 176.69 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethoxy)-1,2-dimethylcyclohexane is sourced from PubChem (CID 79529605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).