Molecule

ID:111943

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₂
Molecular Mass
198.30188
Exact Mass
198.16197994
Charge
0
InChI
InChI=1S/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3
InChIKey
HBNHCGDYYBMKJN-UHFFFAOYSA-N
Canonic Smiles
CC1CCC(CC1)C(OC(=O)C)(C)C
Isomeric Smiles
CC1CCC(CC1)C(C)(C)OC(=O)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0210023
LogD (pH = 7.4)
3.0210023
Log P
3.0210023
Molar Refractivity
56.7634
Polarizability
22.865665
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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