3,4-bis(dodecyloxy)benzaldehyde

• ChemBase ID: 75055
• Molecular Formular: C31H54O3
• Molecular Mass: 474.75866
• Monoisotopic Mass: 474.40729559
• SMILES: O=Cc1cc(c(cc1)OCCCCCCCCCCCC)OCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCOc1cc(C=O)ccc1OCCCCCCCCCCCC
• InChI: InChI=1S/C31H54O3/c1-3-5-7-9-11-13-15-17-19-21-25-33-30-24-23-29(28-32)27-31(30)34-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26H2,1-2H3
• InChIKey: DCCUOJMQKCHYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(dodecyloxy)benzaldehyde
• IUPAC Traditional name: 3,4-bis(dodecyloxy)benzaldehyde
• Synonyms: 3',4'-(Didodecyloxy)benzaldehyde

Database IDs

• CAS Number: 117241-25-5
• MDL Number: MFCD00216914
• PubChem SID: 162039973
• PubChem CID: 2724931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 11.131302
• LogD (pH = 7.4): 11.131302
• Log P: 11.131302
• Molar Refractivity: 146.9316 cm^3
• Polarizability: 57.819283 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false