2-({[2-ethyl-6-(oxan-2-yloxy)hexyl]oxy}carbonyl)benzoic acid

• ChemBase ID: 174729
• Molecular Formular: C21H30O6
• Molecular Mass: 378.4593
• Monoisotopic Mass: 378.20423868
• SMILES: c1ccc(c(c1)C(=O)OCC(CCCCOC1CCCCO1)CC)C(=O)O
• Canonical SMILES: CCC(COC(=O)c1ccccc1C(=O)O)CCCCOC1CCCCO1
• InChI: InChI=1S/C21H30O6/c1-2-16(9-5-7-13-25-19-12-6-8-14-26-19)15-27-21(24)18-11-4-3-10-17(18)20(22)23/h3-4,10-11,16,19H,2,5-9,12-15H2,1H3,(H,22,23)
• InChIKey: FBMJEFLVACGEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-ethyl-6-(oxan-2-yloxy)hexyl]oxy}carbonyl)benzoic acid
• IUPAC Traditional name: 2-({[2-ethyl-6-(oxan-2-yloxy)hexyl]oxy}carbonyl)benzoic acid
• Synonyms: 1,2-Benzenedicarboxylic Acid Mono(2-ethyl-6-(tetrahydropyranoxy)hexyl) Ester; Mono(2-ethyl-6-(tetrahydropyranoxy)hexyl) Phthalate

Database IDs

• PubChem SID: 164230639
• PubChem CID: 71750792

CALCULATED PROPERTIES

• Acid pKa: 3.0846758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.379079
• LogD (pH = 7.4): 1.3002644
• Log P: 4.763899
• Molar Refractivity: 102.2011 cm^3
• Polarizability: 39.858616 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil