2,3,5-trichloro-4,4-dimethoxy-5-(propa-1,2-dien-1-yl)cyclopent-2-en-1-one

• ChemBase ID: 190697
• Molecular Formular: C10H9Cl3O3
• Molecular Mass: 283.53566
• Monoisotopic Mass: 281.96172719
• SMILES: C1(C(C(=O)C(=C1Cl)Cl)(C=C=C)Cl)(OC)OC
• Canonical SMILES: C=C=CC1(Cl)C(=O)C(=C(C1(OC)OC)Cl)Cl
• InChI: InChI=1S/C10H9Cl3O3/c1-4-5-9(13)8(14)6(11)7(12)10(9,15-2)16-3/h5H,1H2,2-3H3
• InChIKey: GDPGXNFZLWGBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trichloro-4,4-dimethoxy-5-(propa-1,2-dien-1-yl)cyclopent-2-en-1-one
• IUPAC Traditional name: 2,3,5-trichloro-4,4-dimethoxy-5-(propa-1,2-dien-1-yl)cyclopent-2-en-1-one

Database IDs

• PubChem SID: 164246607
• PubChem CID: 3502886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.372393
• LogD (pH = 7.4): 3.372393
• Log P: 3.372393
• Molar Refractivity: 64.3767 cm^3
• Polarizability: 24.587292 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds