5-(octadecyloxy)benzene-1,3-dicarboxylic acid

• ChemBase ID: 137334
• Molecular Formular: C26H42O5
• Molecular Mass: 434.60868
• Monoisotopic Mass: 434.30322444
• SMILES: CCCCCCCCCCCCCCCCCCOc1cc(cc(c1)C(=O)O)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOc1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C26H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-24-20-22(25(27)28)19-23(21-24)26(29)30/h19-21H,2-18H2,1H3,(H,27,28)(H,29,30)
• InChIKey: JAJBICIOMQKJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(octadecyloxy)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-(octadecyloxy)benzene-1,3-dicarboxylic acid
• Synonyms: 5-(Octadecyloxy)isophthalic acid; 5-(氧代十八烷基)间苯二甲酸

Database IDs

• CAS Number: 143294-86-4
• MDL Number: MFCD00143476
• PubChem SID: 162231597; 24864046
• PubChem CID: 4623364

CALCULATED PROPERTIES

• Acid pKa: 3.3115103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.129866
• LogD (pH = 7.4): 2.1466846
• Log P: 8.6786
• Molar Refractivity: 125.3212 cm^3
• Polarizability: 48.79802 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 157-161 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)17OC6H3-1,3-(CO2H)2