Molecule

ID:85600

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈O₂
Molecular Mass
146.22732
Exact Mass
146.13067982
Charge
0
InChI
InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3
InChIKey
ZWNMRZQYWRLGMM-UHFFFAOYSA-N
Canonic Smiles
CC(CCC(O)(C)C)(O)C
Isomeric Smiles
OC(CCC(O)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
15.090435
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7629467
LogD (pH = 7.4)
0.7629467
Log P
0.7629467
Molar Refractivity
42.1776
Polarizability
16.702343
Polar Surface Area
40.46
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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