3,4-bis(decyloxy)benzaldehyde

• ChemBase ID: 75054
• Molecular Formular: C27H46O3
• Molecular Mass: 418.65234
• Monoisotopic Mass: 418.34469533
• SMILES: O=Cc1cc(c(cc1)OCCCCCCCCCC)OCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCOc1cc(C=O)ccc1OCCCCCCCCCC
• InChI: InChI=1S/C27H46O3/c1-3-5-7-9-11-13-15-17-21-29-26-20-19-25(24-28)23-27(26)30-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22H2,1-2H3
• InChIKey: MKLNWOUQGKEWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(decyloxy)benzaldehyde
• IUPAC Traditional name: 3,4-bis(decyloxy)benzaldehyde
• Synonyms: 3',4'-(Didecyloxy)benzaldehyde

Database IDs

• CAS Number: 118468-34-1
• MDL Number: MFCD00143005
• PubChem SID: 162039972
• PubChem CID: 2724929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.353027
• LogD (pH = 7.4): 9.353027
• Log P: 9.353027
• Molar Refractivity: 128.5276 cm^3
• Polarizability: 50.436813 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false