3,4-dipropoxybenzoic acid

• ChemBase ID: 241961
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: C(=O)(c1cc(c(cc1)OCCC)OCCC)O
• Canonical SMILES: CCCOc1cc(ccc1OCCC)C(=O)O
• InChI: InChI=1S/C13H18O4/c1-3-7-16-11-6-5-10(13(14)15)9-12(11)17-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
• InChIKey: KVGLIDHZBWTUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dipropoxybenzoic acid
• IUPAC Traditional name: 3,4-dipropoxybenzoic acid
• Synonyms: 3,4-dipropoxybenzoic acid

Database IDs

• MDL Number: MFCD06368058
• PubChem SID: 164297871
• PubChem CID: 2442976

CALCULATED PROPERTIES

• Acid pKa: 4.1378775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6965017
• LogD (pH = 7.4): -6.0068397E-4
• Log P: 3.074147
• Molar Refractivity: 64.7858 cm^3
• Polarizability: 25.069693 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.781

Product Information

• Purity: 95%