4-[4-(octyloxy)phenyl]-4-oxobutanoic acid

• ChemBase ID: 79596
• Molecular Formular: C18H26O4
• Molecular Mass: 306.39664
• Monoisotopic Mass: 306.18310931
• SMILES: O=C(CCC(=O)c1ccc(cc1)OCCCCCCCC)O
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-14-22-16-10-8-15(9-11-16)17(19)12-13-18(20)21/h8-11H,2-7,12-14H2,1H3,(H,20,21)
• InChIKey: SLXMWMVPAKQKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(octyloxy)phenyl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(octyloxy)phenyl]-4-oxobutanoic acid
• Synonyms: 4-[4-(octyloxy)phenyl]-4-oxobutanoic acid

Database IDs

• CAS Number: 100833-45-2
• MDL Number: MFCD00100664
• PubChem SID: 162044359
• PubChem CID: 2775238

CALCULATED PROPERTIES

• Acid pKa: 3.6243167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.428364
• LogD (pH = 7.4): 0.96585995
• Log P: 4.3002586
• Molar Refractivity: 86.0949 cm^3
• Polarizability: 33.66527 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true