Molecule

ID:79654

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O₃
Molecular Mass
210.26952
Exact Mass
210.12559444
Charge
0
InChI
InChI=1S/C12H18O3/c1-8(7-12(2,3)4)5-9-6-10(13)15-11(9)14/h9H,1,5-7H2,2-4H3
InChIKey
XAYJXUKJLBCHEQ-UHFFFAOYSA-N
Canonic Smiles
C=C(CC(C)(C)C)CC1CC(=O)OC1=O
Isomeric Smiles
O1C(=O)C(CC(=C)CC(C)(C)C)CC1=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5833895
LogD (pH = 7.4)
2.5833895
Log P
2.5833895
Molar Refractivity
56.6599
Polarizability
22.704977
Polar Surface Area
43.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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