(2S,5E)-5-methyl-9-methylidene-2-(propan-2-yl)cyclodec-5-en-1-one

• ChemBase ID: 305210
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C1CC(=C)CC(=O)[C@@H](CCC(=C1)C)C(C)C
• Canonical SMILES: C=C1CCC=C(C)CC[C@H](C(=O)C1)C(C)C
• InChI: InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,11,14H,4-5,7-10H2,1-3H3/b12-6+/t14-/m0/s1
• InChIKey: QTFJNWQFKJITEE-CYIWUNGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5E)-5-methyl-9-methylidene-2-(propan-2-yl)cyclodec-5-en-1-one
• IUPAC Traditional name: (2S,5E)-2-isopropyl-5-methyl-9-methylidenecyclodec-5-en-1-one
• Synonyms: 1(10),4(15)-Germacradien-6-one; Preisocalamendiol

Database IDs

• CAS Number: 25645-19-6

CALCULATED PROPERTIES

• Acid pKa: 16.599533
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.361856
• LogD (pH = 7.4): 4.361856
• Log P: 4.361856
• Molar Refractivity: 70.1002 cm^3
• Polarizability: 27.25522 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil