Molecule

ID:108258

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆O
Molecular Mass
128.21204
Exact Mass
128.12011513
Charge
0
InChI
InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3
InChIKey
OHEFFKYYKJVVOX-UHFFFAOYSA-N
Canonic Smiles
CC(CCC=C(C)C)O
Isomeric Smiles
CC(O)CCC=C(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.99
LogD (pH = 5.5)
1.99
Log P
1.99
Rotatable Bonds
3
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-1.57
Polar Surface Area
20.23
Polarizability
16.40
Molar Refractivity
41.15
LOG S
-1.44
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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