3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal

• ChemBase ID: 127638
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: O=C(/C=C/C(=O)/C(=C/CC/C(=C/C=O)/C)/C)C
• Canonical SMILES: O=C/C=C(/CC/C=C(/C(=O)/C=C/C(=O)C)\C)\C
• InChI: InChI=1S/C14H18O3/c1-11(9-10-15)5-4-6-12(2)14(17)8-7-13(3)16/h6-10H,4-5H2,1-3H3
• InChIKey: PQXIJIXNDRFJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal
• IUPAC Traditional name: 3,7-dimethyl-8,11-dioxododeca-2,6,9-trienal
• Synonyms: Gyrinal

Database IDs

• CAS Number: 36518-11-3
• PubChem SID: 162221956
• PubChem CID: 6443774
• Chemspider ID: 4947737
• Wikipedia Title: Gyrinal

CALCULATED PROPERTIES

• Acid pKa: 19.554565
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6974165
• LogD (pH = 7.4): 2.6974165
• Log P: 2.6974165
• Molar Refractivity: 70.9068 cm^3
• Polarizability: 26.006948 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 0 °C