(2E)-2-ethyl-4-(2,5,5-trimethylcyclopent-1-en-1-yl)but-2-en-1-ol

• ChemBase ID: 118946
• Molecular Formular: C14H24O
• Molecular Mass: 208.33976
• Monoisotopic Mass: 208.18271539
• SMILES: C1(=C(CCC1(C)C)C)C/C=C(/CO)\CC
• Canonical SMILES: CC/C(=C\CC1=C(C)CCC1(C)C)/CO
• InChI: InChI=1S/C14H24O/c1-5-12(10-15)6-7-13-11(2)8-9-14(13,3)4/h6,15H,5,7-10H2,1-4H3/b12-6+
• InChIKey: JHBZZLGWQDSNEM-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-ethyl-4-(2,5,5-trimethylcyclopent-1-en-1-yl)but-2-en-1-ol
• IUPAC Traditional name: (2E)-2-ethyl-4-(2,5,5-trimethylcyclopent-1-en-1-yl)but-2-en-1-ol
• Synonyms: (E)-2-ethyl-4-(2,5,5-trimethylcyclopent-1-en-1-yl)but-2-en-1-ol

Database IDs

• PubChem SID: 162107210
• PubChem CID: 1738050

CALCULATED PROPERTIES

• Acid pKa: 16.980787
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3136535
• LogD (pH = 7.4): 3.3136535
• Log P: 3.3136535
• Molar Refractivity: 67.2866 cm^3
• Polarizability: 25.960133 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds