2-oxo-8-(prop-2-en-1-yl)-2H-chromene-3-carboxylic acid

• ChemBase ID: 310736
• Molecular Formular: C13H10O4
• Molecular Mass: 230.2161
• Monoisotopic Mass: 230.0579088
• SMILES: c1(c(=O)oc2c(c1)cccc2CC=C)C(=O)O
• Canonical SMILES: C=CCc1cccc2c1oc(=O)c(c2)C(=O)O
• InChI: InChI=1S/C13H10O4/c1-2-4-8-5-3-6-9-7-10(12(14)15)13(16)17-11(8)9/h2-3,5-7H,1,4H2,(H,14,15)
• InChIKey: INVQLJVWNLVXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-(prop-2-en-1-yl)-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-8-(prop-2-en-1-yl)chromene-3-carboxylic acid
• Synonyms: 8-allyl-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 82119-77-5
• MDL Number: MFCD00723691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38656262
• LogD (pH = 7.4): -0.9324248
• Log P: 2.4691734
• Molar Refractivity: 61.9102 cm^3
• Polarizability: 23.348125 Å^3
• Polar Surface Area: 63.6 Å^2