3-Chloro-1-(propoxymethyl)cyclohexene

C10H17ClO — CID 79568789

IUPAC3-chloro-1-(propoxymethyl)cyclohexene
SMILESCCCOCC1=CC(CCC1)Cl
InChIInChI=1S/C10H17ClO/c1-2-6-12-8-9-4-3-5-10(11)7-9/h7,10H,2-6,8H2,1H3
InChIKeyVPABRIYRYFBYLG-UHFFFAOYSA-N
MW188.69 g/mol
LogP2.40
Rot. Bonds4

About 3-Chloro-1-(propoxymethyl)cyclohexene

3-Chloro-1-(propoxymethyl)cyclohexene (PubChem CID 79568789) has the molecular formula C10H17ClO and a molecular weight of 188.69 g/mol. Its IUPAC name is 3-chloro-1-(propoxymethyl)cyclohexene.

Molecular Properties

Compound Name3-Chloro-1-(propoxymethyl)cyclohexene
PubChem CID79568789
Molecular FormulaC10H17ClO
Molecular Weight188.69 g/mol
Exact Mass188.10
IUPAC Name3-chloro-1-(propoxymethyl)cyclohexene
SMILESCCCOCC1=CC(CCC1)Cl
InChIInChI=1S/C10H17ClO/c1-2-6-12-8-9-4-3-5-10(11)7-9/h7,10H,2-6,8H2,1H3
InChIKeyVPABRIYRYFBYLG-UHFFFAOYSA-N
XLogP2.40
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity154

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.69
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-Chloro-1-(propoxymethyl)cyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-Chloro-1-(propoxymethyl)cyclohexene?
The IUPAC name of 3-Chloro-1-(propoxymethyl)cyclohexene (CID 79568789) is 3-chloro-1-(propoxymethyl)cyclohexene.
What is the SMILES notation for 3-Chloro-1-(propoxymethyl)cyclohexene?
The canonical SMILES for 3-Chloro-1-(propoxymethyl)cyclohexene is CCCOCC1=CC(CCC1)Cl.
What is the InChIKey of 3-Chloro-1-(propoxymethyl)cyclohexene?
The InChIKey is VPABRIYRYFBYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO/c1-2-6-12-8-9-4-3-5-10(11)7-9/h7,10H,2-6,8H2,1H3.
What are the key properties of 3-Chloro-1-(propoxymethyl)cyclohexene?
3-Chloro-1-(propoxymethyl)cyclohexene has a molecular weight of 188.69 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Chloro-1-(propoxymethyl)cyclohexene is sourced from PubChem (CID 79568789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).