Molecule

ID:2730

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆O
Molecular Mass
128.21204
Exact Mass
128.12011513
Charge
0
InChI
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1
InChIKey
VSMOENVRRABVKN-MRVPVSSYSA-N
Canonic Smiles
CCCCC[C@@H](C=C)O
Isomeric Smiles
CCCCC[C@H](O)C=C
Calculated Properties
JChem
Acid pKa
17.48764
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4854763
LogD (pH = 7.4)
2.4854763
Log P
2.4854763
Molar Refractivity
40.1698
Polarizability
15.855958
Polar Surface Area
20.23
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.43
LOG S
-1.99
Solubility (Water)
1.31e+00 g/l
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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