Molecule

ID:108596

General Information
Structure
Molecular Formula
C₁₂H₂₀O₂
Molecular Mass
196.286
Exact Mass
196.14632988
Charge
0
InChI
InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3
InChIKey
TUSIZTVSUSBSQI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OC1CC(CCC1C)C(=C)C
Isomeric Smiles
CC1CCC(CC1OC(=O)C)C(=C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7577527
LogD (pH = 7.4)
2.7577527
Log P
2.7577527
Molar Refractivity
56.3743
Polarizability
22.62521
Polar Surface Area
26.3
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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