Molecule

ID:133905

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+
InChIKey
MNYBEULOKRVZKY-TZOAMJEDSA-N
Canonic Smiles
COC(CCCC(C/C=C/C(=C/C(=O)O)/C)C)(C)C
Isomeric Smiles
CC(CCCC(C)(C)OC)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
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation