Molecule

ID:4580

General Information
Structure
Molecular Formula
C₁₈H₃₂O₃
Molecular Mass
296.44488
Exact Mass
296.23514488
Charge
0
InChI
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
InChIKey
HNICUWMFWZBIFP-IRQZEAMPSA-N
Canonic Smiles
CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O
Isomeric Smiles
OC(=O)CCCCCCC/C=C\C=C\[C@@H](O)CCCCC
Calculated Properties
JChem
Acid pKa
4.9881673
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.5631323
LogD (pH = 7.4)
2.809476
Log P
5.191066
Molar Refractivity
90.0343
Polarizability
34.529655
Polar Surface Area
57.53
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.88
LOG S
-5.0
Solubility (Water)
2.98e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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