2-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 17146
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c12c(c(oc1CC(CC2=O)(C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)oc2c1C(=O)CC(C2)(C)C
• InChI: InChI=1S/C13H16O4/c1-7-8(4-11(15)16)12-9(14)5-13(2,3)6-10(12)17-7/h4-6H2,1-3H3,(H,15,16)
• InChIKey: QXTOASVQCPLPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid
• Synonyms: (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD02933926
• PubChem SID: 160980453
• PubChem CID: 539586

CALCULATED PROPERTIES

• Acid pKa: 4.3012004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3864199
• LogD (pH = 7.4): -1.3522795
• Log P: 1.6098397
• Molar Refractivity: 62.3526 cm^3
• Polarizability: 23.581608 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds