Molecule

ID:112330

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆O
Molecular Mass
128.21204
Exact Mass
128.12011513
Charge
0
InChI
InChI=1S/C8H16O/c1-5-8(4,9)6-7(2)3/h9H,2,5-6H2,1,3-4H3
InChIKey
TXUQLVYIQXLUHT-UHFFFAOYSA-N
Canonic Smiles
CCC(CC(=C)C)(O)C
Isomeric Smiles
CCC(C)(O)CC(=C)C
Calculated Properties
JChem
Acid pKa
19.364342
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9643692
LogD (pH = 7.4)
1.9643693
Log P
1.9643693
Molar Refractivity
40.042
Polarizability
15.855958
Polar Surface Area
20.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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