Molecule

ID:103890

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₂
Molecular Mass
198.30188
Exact Mass
198.16197994
Charge
0
InChI
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h6-7H,3-5,8-11H2,1-2H3
InChIKey
VTUFOIHYMMMNOM-UHFFFAOYSA-N
Canonic Smiles
CCCC/C=C/CCCCOC(=O)C
Isomeric Smiles
CCCC/C=C/CCCCOC(=O)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5519376
LogD (pH = 7.4)
3.5519376
Log P
3.5519376
Molar Refractivity
60.009
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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