Molecule

ID:4824

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀O₃
Molecular Mass
318.4504
Exact Mass
318.21949482
Charge
0
InChI
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m0/s1
InChIKey
FTAGQROYQYQRHF-CBVHGRPESA-N
Canonic Smiles
CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCC(=O)O)O
Isomeric Smiles
CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCC(=O)O)O
Calculated Properties
JChem
Acid pKa
4.5841017
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0298476
LogD (pH = 7.4)
2.2546582
Log P
4.994438
Molar Refractivity
102.5861
Polarizability
37.502346
Polar Surface Area
57.53
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.54
LOG S
-5.05
Solubility (Water)
2.86e-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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