3-(2H-1,3-benzodioxol-5-yl)-6-methylheptanoic acid

• ChemBase ID: 214263
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: c12cc(C(CC(=O)O)CCC(C)C)ccc1OCO2
• Canonical SMILES: CC(CCC(c1ccc2c(c1)OCO2)CC(=O)O)C
• InChI: InChI=1S/C15H20O4/c1-10(2)3-4-12(8-15(16)17)11-5-6-13-14(7-11)19-9-18-13/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,16,17)
• InChIKey: IQIPQSHTPDBZJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-methylheptanoic acid
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-methylheptanoic acid

Database IDs

• PubChem SID: 164270173
• PubChem CID: 4869746

CALCULATED PROPERTIES

• Acid pKa: 4.2122746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.279465
• LogD (pH = 7.4): 0.56147337
• Log P: 3.5865405
• Molar Refractivity: 70.6337 cm^3
• Polarizability: 28.04443 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds