Molecule

ID:2664

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₄O₃
Molecular Mass
298.46076
Exact Mass
298.25079495
Charge
0
InChI
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m0/s1
InChIKey
WBHHMMIMDMUBKC-KQPPXVQYSA-N
Canonic Smiles
CCCCCC[C@@H](C/C=C/CCCCCCCC(=O)O)O
Isomeric Smiles
CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.9881673
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.7691464
LogD (pH = 7.4)
3.01549
Log P
5.39708
Molar Refractivity
89.0717
Polarizability
34.769547
Polar Surface Area
57.53
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.14
LOG S
-5.07
Solubility (Water)
2.54e-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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