2,4-dihydroxy-3,6-dimethylbenzoic acid

• ChemBase ID: 210075
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1(c(c(c(cc1C)O)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)cc(c(c1O)C)O
• InChI: InChI=1S/C9H10O4/c1-4-3-6(10)5(2)8(11)7(4)9(12)13/h3,10-11H,1-2H3,(H,12,13)
• InChIKey: VHNLJRRECIZZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-3,6-dimethylbenzoic acid
• IUPAC Traditional name: 2,4-dihydroxy-3,6-dimethylbenzoic acid

Database IDs

• PubChem SID: 164265985
• PubChem CID: 736228

CALCULATED PROPERTIES

• Acid pKa: 2.9946754
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.23310801
• LogD (pH = 7.4): -0.7752062
• Log P: 2.7005408
• Molar Refractivity: 47.3584 cm^3
• Polarizability: 17.46597 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds