3,7-dimethylocta-2,7-dienal

• ChemBase ID: 210013
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C(=C(CCCC(=C)C)C)C=O
• Canonical SMILES: CC(=CC=O)CCCC(=C)C
• InChI: InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h7-8H,1,4-6H2,2-3H3
• InChIKey: DCFAKOWBMYCWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,7-dienal
• IUPAC Traditional name: 3,7-dimethylocta-2,7-dienal

Database IDs

• PubChem SID: 164265923
• PubChem CID: 4836141

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7219753
• LogD (pH = 7.4): 2.7219753
• Log P: 2.7219753
• Molar Refractivity: 49.0516 cm^3
• Polarizability: 18.762976 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds