(2E)-3,7-dimethyl-4-(3-methylbut-2-en-1-yl)octa-2,6-dienal

• ChemBase ID: 119669
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C(=C\C=O)(/C(CC=C(C)C)CC=C(C)C)\C
• Canonical SMILES: O=C/C=C(/C(CC=C(C)C)CC=C(C)C)\C
• InChI: InChI=1S/C15H24O/c1-12(2)6-8-15(9-7-13(3)4)14(5)10-11-16/h6-7,10-11,15H,8-9H2,1-5H3/b14-10+
• InChIKey: FCTUUDRIJRIQDN-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3,7-dimethyl-4-(3-methylbut-2-en-1-yl)octa-2,6-dienal
• IUPAC Traditional name: (2E)-3,7-dimethyl-4-(3-methylbut-2-en-1-yl)octa-2,6-dienal
• Synonyms: (E)-3,7-dimethyl-4-(3-methylbut-2-en-1-yl)octa-2,6-dienal

Database IDs

• PubChem SID: 162108122
• PubChem CID: 7061401

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1662064
• LogD (pH = 7.4): 4.1662064
• Log P: 4.1662064
• Molar Refractivity: 73.8743 cm^3
• Polarizability: 27.764263 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds