Molecule

ID:4999

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄O₄
Molecular Mass
280.35936
Exact Mass
280.16745925
Charge
0
InChI
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
InChIKey
KQNZDYYTLMIZCT-KQPMLPITSA-N
Canonic Smiles
O[C@@H]1C[C@@H]2[C@@H](C1)/C=C/CCC[C@@H](OC(=O)/C=C/[C@H]2O)C
Isomeric Smiles
O[C@H]1C[C@@H]2[C@@H](C1)[C@@H](/C=C/C(=O)O[C@H](CCC/C=C/2)C)O
Calculated Properties
JChem
Acid pKa
14.419293
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.007216
LogD (pH = 7.4)
2.007216
Log P
2.007216
Molar Refractivity
78.7488
Polarizability
30.270922
Polar Surface Area
66.76
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.73
LOG S
-2.54
Solubility (Water)
8.12e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation