Molecule
ID:34165
General Information
Molecular Formula
C₉H₁₄O₃
Molecular Mass
170.20566
Exact Mass
170.09429431
Charge
0
InChI
InChI=1S/C9H14O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,8H,1,5-6H2,2-3H3
InChIKey
IXKFNTFJUHTDNE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(C(=O)OCC)CC=C
Isomeric Smiles
CC(=O)C(C(=O)OCC)CC=C
Calculated Properties
JChem
Acid pKa
12.984924
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8626792
LogD (pH = 7.4)
1.862678
Log P
1.6293459
Molar Refractivity
45.8772
Polarizability
17.916956
Polar Surface Area
43.37
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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