5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one

C10H13ClO3 — CID 139632825

IUPAC5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one
SMILESO=C1C=CC(OC2CCCCO2)C1Cl
InChIInChI=1S/C10H13ClO3/c11-10-7(12)4-5-8(10)14-9-3-1-2-6-13-9/h4-5,8-10H,1-3,6H2
InChIKeyVSGCFRCJDITANT-UHFFFAOYSA-N
MW216.66 g/mol
LogP1.64
Rot. Bonds2

About 5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one

5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one (PubChem CID 139632825) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is 5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one
PubChem CID139632825
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one
SMILESO=C1C=CC(OC2CCCCO2)C1Cl
InChIInChI=1S/C10H13ClO3/c11-10-7(12)4-5-8(10)14-9-3-1-2-6-13-9/h4-5,8-10H,1-3,6H2
InChIKeyVSGCFRCJDITANT-UHFFFAOYSA-N
XLogP1.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one 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 5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one?
The IUPAC name of 5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one (CID 139632825) is 5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one.
What is the SMILES notation for 5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one?
The canonical SMILES for 5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one is O=C1C=CC(OC2CCCCO2)C1Cl.
What is the InChIKey of 5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one?
The InChIKey is VSGCFRCJDITANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3/c11-10-7(12)4-5-8(10)14-9-3-1-2-6-13-9/h4-5,8-10H,1-3,6H2.
What are the key properties of 5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one?
5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one has a molecular weight of 216.66 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(oxan-2-yloxy)cyclopent-2-en-1-one is sourced from PubChem (CID 139632825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).