Molecule

ID:112836

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O
Molecular Mass
126.19616
Exact Mass
126.10446507
Charge
0
InChI
InChI=1S/C8H14O/c1-4-6-8(3,9)7-5-2/h9H,4,6H2,1-3H3
InChIKey
ZGPJPUGCDODKKH-UHFFFAOYSA-N
Canonic Smiles
CCCC(C#CC)(O)C
Isomeric Smiles
CCCC(C)(O)C#CC
Calculated Properties
JChem
Acid pKa
16.134922
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2101789
LogD (pH = 7.4)
2.2101789
Log P
2.2101789
Molar Refractivity
39.5243
Polarizability
14.989166
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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