Molecule

ID:4829

General Information
Structure
Molecular Formula
C₂₀H₃₀O₅
Molecular Mass
350.4492
Exact Mass
350.20932406
Charge
0
InChI
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t16-,17-,19+/m0/s1
InChIKey
YRTJDWROBKPZNV-DYTRGIJQSA-N
Canonic Smiles
CCCCCC(=O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@H]1C/C=C/CCCC(=O)O
Isomeric Smiles
CCCCCC(=O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@H]1C/C=C/CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.303359
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.4152086
LogD (pH = 7.4)
0.6760632
Log P
3.6366086
Molar Refractivity
98.5377
Polarizability
37.644333
Polar Surface Area
91.67
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.27
LOG S
-3.78
Solubility (Water)
5.83e-02 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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