Molecule

ID:5802

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₈O₃
Molecular Mass
268.39172
Exact Mass
268.20384476
Charge
0
InChI
InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1
InChIKey
MNYBEULOKRVZKY-ATCPXPEISA-N
Canonic Smiles
COC(CCC[C@@H](C/C=C/C(=C/C(=O)O)/C)C)(C)C
Isomeric Smiles
COC(C)(C)CCC[C@H](C)C/C=C/C(=C/C(=O)O)/C
Calculated Properties
JChem
Acid pKa
5.0471215
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5199792
LogD (pH = 7.4)
1.7768174
Log P
4.103621
Molar Refractivity
80.856
Polarizability
30.916964
Polar Surface Area
46.53
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.18
LOG S
-4.49
Solubility (Water)
8.68e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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