2-butylbenzene-1,3-dicarboxylic acid

• ChemBase ID: 183582
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(c(C(=O)O)cccc1C(=O)O)CCCC
• Canonical SMILES: CCCCc1c(cccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C12H14O4/c1-2-3-5-8-9(11(13)14)6-4-7-10(8)12(15)16/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,15,16)
• InChIKey: XBVFRINUJXHFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butylbenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 2-butylbenzene-1,3-dicarboxylic acid

Database IDs

• PubChem SID: 164239492
• PubChem CID: 1770912

CALCULATED PROPERTIES

• Acid pKa: 3.4170122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23956591
• LogD (pH = 7.4): -3.3231435
• Log P: 3.135539
• Molar Refractivity: 59.4146 cm^3
• Polarizability: 22.307968 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds