Molecule

ID:133140

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₄O₄
Molecular Mass
350.49226
Exact Mass
350.24570957
Charge
0
InChI
InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7+/t16-,17-,18+,19-,20+/m0/s1
InChIKey
XZFRIPGNUQRGPI-WBQKLGIQSA-N
Canonic Smiles
CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O
Isomeric Smiles
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O
Calculated Properties
JChem
Acid pKa
4.6648154
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.721147
LogD (pH = 7.4)
0.9433939
Log P
3.6146991
Molar Refractivity
101.3492
Polarizability
39.21552
Polar Surface Area
77.76
Rotatable Bonds
10
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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