4-(2-hydroxy-4-methoxy-6-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid

• ChemBase ID: 305094
• Molecular Formular: C26H34O7
• Molecular Mass: 458.54396
• Monoisotopic Mass: 458.23045343
• SMILES: c1c(c(c(cc1OC)CCCCC)C(=O)Oc1cc(c(c(c1)CCCCC)C(=O)O)OC)O
• Canonical SMILES: CCCCCc1cc(OC)cc(c1C(=O)Oc1cc(OC)c(c(c1)CCCCC)C(=O)O)O
• InChI: InChI=1S/C26H34O7/c1-5-7-9-11-17-13-19(31-3)15-21(27)23(17)26(30)33-20-14-18(12-10-8-6-2)24(25(28)29)22(16-20)32-4/h13-16,27H,5-12H2,1-4H3,(H,28,29)
• InChIKey: BSTCIRYEMDTNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxy-4-methoxy-6-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid
• IUPAC Traditional name: 4-(2-hydroxy-4-methoxy-6-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid
• Synonyms: 2'-O-Methylperlatolic acid

Database IDs

• CAS Number: 38968-07-9

CALCULATED PROPERTIES

• Acid pKa: 3.7360187
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.142714
• LogD (pH = 7.4): 4.6139503
• Log P: 7.9067483
• Molar Refractivity: 126.9148 cm^3
• Polarizability: 48.728176 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder