Molecule

ID:112202

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₄O₈
Molecular Mass
402.47916
Exact Mass
402.22536805
Charge
0
InChI
InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
InChIKey
QZCLKYGREBVARF-UHFFFAOYSA-N
Canonic Smiles
CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC
Isomeric Smiles
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)C)C(=O)OCCCC
Calculated Properties
JChem
Acid pKa
16.184124
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7611506
LogD (pH = 7.4)
3.7611506
Log P
3.5278172
Molar Refractivity
100.7035
Polarizability
40.73243
Polar Surface Area
105.2
Rotatable Bonds
19
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