Molecule
ID:72168
General Information
Molecular Formula
C₉H₁₈O₂
Molecular Mass
158.23802
Exact Mass
158.13067982
Charge
0
InChI
InChI=1S/C9H18O2/c1-5-10-9(11-6-2)7-8(3)4/h9H,3,5-7H2,1-2,4H3
InChIKey
QIACXWLIFNNZDL-UHFFFAOYSA-N
Canonic Smiles
CCOC(CC(=C)C)OCC
Isomeric Smiles
C(=C)(CC(OCC)OCC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1516387
LogD (pH = 7.4)
2.1516387
Log P
2.1516387
Molar Refractivity
46.6009
Polarizability
18.448242
Polar Surface Area
18.46
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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