3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-6-yl}propanoic acid

• ChemBase ID: 223124
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=C)C)CCC(=O)O
• Canonical SMILES: CC(=C)COc1cc2oc(=O)cc(c2cc1CCC(=O)O)C
• InChI: InChI=1S/C17H18O5/c1-10(2)9-21-14-8-15-13(11(3)6-17(20)22-15)7-12(14)4-5-16(18)19/h6-8H,1,4-5,9H2,2-3H3,(H,18,19)
• InChIKey: SZSUAFPHEHNWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-6-yl}propanoic acid
• IUPAC Traditional name: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-6-yl}propanoic acid
• Synonyms: 3-{4-methyl-7-[(2-methylprop-2-enyl)oxy]-2-oxo-2H-chromen-6-yl}propanoic acid

Database IDs

• MDL Number: MFCD10700269
• PubChem SID: 164279034
• PubChem CID: 33728616

CALCULATED PROPERTIES

• Molar Refractivity: 81.6471 cm^3
• Polarizability: 31.391285 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.9943879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4671403
• LogD (pH = 7.4): -0.18026915
• Log P: 2.982011

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.178

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds