Molecule

ID:110690

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₂
Molecular Mass
198.30188
Exact Mass
198.16197994
Charge
0
InChI
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-
InChIKey
RGACQXBDYBCJCY-ALCCZGGFSA-N
Canonic Smiles
CCCCCC(=O)OCC/C=C\CC
Isomeric Smiles
CCCCCC(=O)OCC/C=C\CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.807905
LogD (pH = 7.4)
3.807905
Log P
3.807905
Molar Refractivity
60.0349
Polarizability
23.35703
Polar Surface Area
26.3
Rotatable Bonds
9
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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