Molecule

ID:4861

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₀O₄
Molecular Mass
310.4284
Exact Mass
310.21440944
Charge
0
InChI
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1
InChIKey
MLHUENSFQCPBQH-ZBKJIUGYSA-N
Canonic Smiles
CCCCC/C=C\C/C=C\[C@@H](CC(=O)CCCCC(=O)O)O
Isomeric Smiles
CCCCC/C=C\C/C=C\[C@@H](CC(=O)CCCCC(=O)O)O
Calculated Properties
JChem
Acid pKa
4.3886366
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0256777
LogD (pH = 7.4)
1.2710189
Log P
4.1677556
Molar Refractivity
90.5217
Polarizability
34.601627
Polar Surface Area
74.6
Rotatable Bonds
14
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.02
LOG S
-4.0
Solubility (Water)
3.08e-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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