(2E)-3-(7-methyl-4-oxo-4H-chromen-3-yl)prop-2-enoic acid

• ChemBase ID: 311624
• Molecular Formular: C13H10O4
• Molecular Mass: 230.2161
• Monoisotopic Mass: 230.0579088
• SMILES: c12c(=O)c(coc1cc(cc2)C)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1coc2c(c1=O)ccc(c2)C
• InChI: InChI=1S/C13H10O4/c1-8-2-4-10-11(6-8)17-7-9(13(10)16)3-5-12(14)15/h2-7H,1H3,(H,14,15)/b5-3+
• InChIKey: QVVWXAKTIWFKTP-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(7-methyl-4-oxo-4H-chromen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(7-methyl-4-oxochromen-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(7-methyl-4-oxo-4H-chromen-3-yl)acrylic acid

Database IDs

• CAS Number: 382636-47-7
• MDL Number: MFCD02240470

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4121374
• LogD (pH = 7.4): -1.1315813
• Log P: 2.1451714
• Molar Refractivity: 62.6471 cm^3
• Polarizability: 23.19135 Å^3
• Polar Surface Area: 63.6 Å^2