4-(hex-1-yn-1-yl)benzaldehyde

• ChemBase ID: 82955
• Molecular Formular: C13H14O
• Molecular Mass: 186.24966
• Monoisotopic Mass: 186.10446507
• SMILES: O=Cc1ccc(cc1)C#CCCCC
• Canonical SMILES: CCCCC#Cc1ccc(cc1)C=O
• InChI: InChI=1S/C13H14O/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h7-11H,2-4H2,1H3
• InChIKey: MDAJCLIURGBJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hex-1-yn-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(hex-1-yn-1-yl)benzaldehyde
• Synonyms: 4-hex-1-ynylbenzaldehyde

Database IDs

• CAS Number: 175203-90-4
• MDL Number: MFCD00276593
• PubChem SID: 162070074
• PubChem CID: 2779357

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0067196
• LogD (pH = 7.4): 4.0067196
• Log P: 4.0067196
• Molar Refractivity: 57.1181 cm^3
• Polarizability: 22.187576 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true