4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid

• ChemBase ID: 79952
• Molecular Formular: C13H14O5
• Molecular Mass: 250.24726
• Monoisotopic Mass: 250.08412355
• SMILES: O1c2c(ccc(c2)C(=O)CCC(=O)O)OCCC1
• Canonical SMILES: OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C13H14O5/c14-10(3-5-13(15)16)9-2-4-11-12(8-9)18-7-1-6-17-11/h2,4,8H,1,3,5-7H2,(H,15,16)
• InChIKey: RQYNFIARXFWNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
• Synonyms: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid

Database IDs

• CAS Number: 175136-33-1
• MDL Number: MFCD00218805
• PubChem SID: 162044715
• PubChem CID: 2775652

CALCULATED PROPERTIES

• Acid pKa: 3.425732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1340997
• LogD (pH = 7.4): -2.4674182
• Log P: 0.9288483
• Molar Refractivity: 63.1769 cm^3
• Polarizability: 24.478703 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.577

Product Information

• Purity: 95%; 97%
• Classification: Derivatives & analogs of Natural Compounds