3,7-dimethylocta-2,6-dienal

• ChemBase ID: 120322
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C(=C(\CCC=C(C)C)/C)\C=O
• Canonical SMILES: O=C/C=C(\CCC=C(C)C)/C
• InChI: InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3
• InChIKey: WTEVQBCEXWBHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dienal; (2Z)-3,7-dimethylocta-2,6-dienal
• IUPAC Traditional name: 3,7-dimethyl-2,6-octadienal; neral
• Synonyms: 3,7-dimethylocta-2,6-dienal; (Z)-3,7-dimethylocta-2,6-dienal

Database IDs

• PubChem SID: 162214675
• PubChem CID: 643779

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6640415
• LogD (pH = 7.4): 2.6640415
• Log P: 2.6640415
• Molar Refractivity: 50.1241 cm^3
• Polarizability: 18.762976 Å^3
• Polar Surface Area: 17.07 Å^2

DETAILS

InterBioScreen - BB_NC-2925

Mixture Cis/Trans