Molecule

ID:3474

General Information
Structure
Molecular Formula
C₂₁H₄₀O₄
Molecular Mass
356.5399
Exact Mass
356.29265976
Charge
0
InChI
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+/t20-/m0/s1
InChIKey
JPJYKWFFJCWMPK-XTXLJPNXSA-N
Canonic Smiles
CCCCCCCC/C=C/CCCCCCCCOC(=O)[C@H](CO)O
Isomeric Smiles
CCCCCCCC/C=C/CCCCCCCCOC(=O)[C@@H](O)CO
Calculated Properties
JChem
Acid pKa
11.944891
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.813093
LogD (pH = 7.4)
5.813081
Log P
5.813093
Molar Refractivity
104.5568
Polarizability
41.16768
Polar Surface Area
66.76
Rotatable Bonds
19
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.54
LOG S
-5.53
Solubility (Water)
1.05e-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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