Molecule

ID:4860

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₀O₄
Molecular Mass
310.4284
Exact Mass
310.21440944
Charge
0
InChI
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-11-16(19)13-10-14-17(20)12-8-9-15-18(21)22/h6-7,10,13,16,19H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10+/t16-/m0/s1
InChIKey
OJFOOCZBVPQYRS-PSDPTOBYSA-N
Canonic Smiles
CCCCC/C=C\C[C@@H](/C=C/CC(=O)CCCCC(=O)O)O
Isomeric Smiles
[C@H](C/C=C\CCCCC)(/C=C/CC(=O)CCCCC(=O)O)O
Calculated Properties
JChem
Acid pKa
4.4883213
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9611416
LogD (pH = 7.4)
1.1934468
Log P
4.011848
Molar Refractivity
90.6757
Polarizability
34.601627
Polar Surface Area
74.6
Rotatable Bonds
14
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.06
LOG S
-4.06
Solubility (Water)
2.73e-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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