(9E)-9-(3,3-dichloroprop-2-en-1-ylidene)-2H,5H,6H,7H,8H,9H-cyclohepta[b]pyran-2-one

• ChemBase ID: 181177
• Molecular Formular: C13H12Cl2O2
• Molecular Mass: 271.13918
• Monoisotopic Mass: 270.02143498
• SMILES: c12oc(=O)ccc1CCCC/C/2=C\C=C(Cl)Cl
• Canonical SMILES: ClC(=C/C=C/1\CCCCc2c1oc(=O)cc2)Cl
• InChI: InChI=1S/C13H12Cl2O2/c14-11(15)7-5-9-3-1-2-4-10-6-8-12(16)17-13(9)10/h5-8H,1-4H2/b9-5+
• InChIKey: DWDFRQRUYPKDQX-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9E)-9-(3,3-dichloroprop-2-en-1-ylidene)-2H,5H,6H,7H,8H,9H-cyclohepta[b]pyran-2-one
• IUPAC Traditional name: (9E)-9-(3,3-dichloroprop-2-en-1-ylidene)-5H,6H,7H,8H-cyclohepta[b]pyran-2-one

Database IDs

• PubChem SID: 164237087
• PubChem CID: 1755668

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.516215
• LogD (pH = 7.4): 3.516215
• Log P: 3.516215
• Molar Refractivity: 83.0107 cm^3
• Polarizability: 26.727379 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds