Molecule

ID:133186

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₄O₄
Molecular Mass
350.49226
Exact Mass
350.24570957
Charge
0
InChI
InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18-,19+,20-/m0/s1
InChIKey
DJKDIKIDYDXHDD-IGUVKOCZSA-N
Canonic Smiles
CCCCC[C@@H](/C=C/[C@H]1[C@@H]2CO[C@H]([C@@H]1C/C=C\CCCC(=O)O)C2)O
Isomeric Smiles
CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OC2)O
Calculated Properties
JChem
Acid pKa
4.355294
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9096334
LogD (pH = 7.4)
1.1605543
Log P
4.082611
Molar Refractivity
101.812
Polarizability
39.287865
Polar Surface Area
66.76
Rotatable Bonds
12
Lipinski's Rule of Five
true
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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