Molecule

ID:109901

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₂
Molecular Mass
198.30188
Exact Mass
198.16197994
Charge
0
InChI
InChI=1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3
InChIKey
LMETVDMCIJNNKH-UHFFFAOYSA-N
Canonic Smiles
O=CCOCCC(CCC=C(C)C)C
Isomeric Smiles
CC(CCOCC=O)CCC=C(C)C
Calculated Properties
JChem
Acid pKa
15.7422
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7145488
LogD (pH = 7.4)
2.7145488
Log P
2.7145488
Molar Refractivity
60.3965
Polarizability
23.35703
Polar Surface Area
26.3
Rotatable Bonds
8
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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