(2Z)-3,5-dimethylhex-2-enal

• ChemBase ID: 119535
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: C(=C\C=O)(\CC(C)C)/C
• Canonical SMILES: O=C/C=C(\CC(C)C)/C
• InChI: InChI=1S/C8H14O/c1-7(2)6-8(3)4-5-9/h4-5,7H,6H2,1-3H3/b8-4-
• InChIKey: FYCVUMXOMJHAEM-YWEYNIOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3,5-dimethylhex-2-enal
• IUPAC Traditional name: (2Z)-3,5-dimethylhex-2-enal
• Synonyms: (Z)-3,5-dimethylhex-2-enal

Database IDs

• PubChem SID: 162107651
• PubChem CID: 8022406

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1804838
• LogD (pH = 7.4): 2.1804838
• Log P: 2.1804838
• Molar Refractivity: 40.0721 cm^3
• Polarizability: 15.305483 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds