3,4-bis(octyloxy)benzaldehyde

• ChemBase ID: 75068
• Molecular Formular: C23H38O3
• Molecular Mass: 362.54602
• Monoisotopic Mass: 362.28209508
• SMILES: O=Cc1cc(c(cc1)OCCCCCCCC)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1cc(C=O)ccc1OCCCCCCCC
• InChI: InChI=1S/C23H38O3/c1-3-5-7-9-11-13-17-25-22-16-15-21(20-24)19-23(22)26-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18H2,1-2H3
• InChIKey: ZOKNJOSLKRWLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(octyloxy)benzaldehyde
• IUPAC Traditional name: 3,4-bis(octyloxy)benzaldehyde
• Synonyms: 3',4'-(Dioctyloxy)benzaldehyde

Database IDs

• CAS Number: 131525-50-3
• MDL Number: MFCD00143011
• PubChem SID: 162039986
• PubChem CID: 2724919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.574753
• LogD (pH = 7.4): 7.574753
• Log P: 7.574753
• Molar Refractivity: 110.1236 cm^3
• Polarizability: 43.05617 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false