(3Z)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one

• ChemBase ID: 306114
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1C=CC2=C(C1)/C(=C/CCC)/OC2=O
• Canonical SMILES: CCC/C=C/1\OC(=O)C2=C1CCC=C2
• InChI: InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-
• InChIKey: IQVQXVFMNOFTMU-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one
• IUPAC Traditional name: (3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one
• Synonyms: Ligustilide

Database IDs

• CAS Number: 4431-01-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7349954
• LogD (pH = 7.4): 2.7349954
• Log P: 2.7349954
• Molar Refractivity: 58.0411 cm^3
• Polarizability: 21.414251 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil