Clitolactone

C₆H₇ClO₂ — CID 13251181

About Clitolactone

Clitolactone (PubChem CID 13251181) has the molecular formula C₆H₇ClO₂ and a molecular weight of 146.57 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: Clitolactone
• PubChem CID: 13251181
• Molecular Formula: C₆H₇ClO₂
• Molecular Weight: 146.57 g/mol
• Exact Mass: 146.01
• IUPAC Name: 2-(chloromethyl)-4-methyl-2H-furan-5-one
• SMILES: CC1=CC(CCl)OC1=O
• InChI: InChI=1S/C6H7ClO2/c1-4-2-5(3-7)9-6(4)8/h2,5H,3H2,1H3
• InChIKey: RWOREBHQQOTRGU-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	146.57
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Clitolactone?

The IUPAC name of Clitolactone (CID 13251181) is 2-(chloromethyl)-4-methyl-2H-furan-5-one.

What is the SMILES notation for Clitolactone?

The canonical SMILES for Clitolactone is CC1=CC(CCl)OC1=O.

What is the InChIKey of Clitolactone?

The InChIKey is RWOREBHQQOTRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO2/c1-4-2-5(3-7)9-6(4)8/h2,5H,3H2,1H3.

What are the key properties of Clitolactone?

Clitolactone has a molecular weight of 146.57 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Clitolactone is sourced from PubChem (CID 13251181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 13251181 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.