Molecule

ID:104959

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₆O₄
Molecular Mass
352.50814
Exact Mass
352.26135963
Charge
0
InChI
InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3
InChIKey
UNBMQQNYLCPCHS-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(C(=O)C(/C=C(/CC(C1OC(=O)C1CC)C)\C)C)C)O)C
Isomeric Smiles
CCC(C)C(O)C(C)C(=O)C(C)/C=C(\C)/CC(C)C1OC(=O)C1CC
Calculated Properties
JChem
Acid pKa
14.498025
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.0759892
LogD (pH = 7.4)
5.0759892
Log P
5.0759892
Molar Refractivity
100.7281
Polarizability
39.892128
Polar Surface Area
63.6
Rotatable Bonds
10
Lipinski's Rule of Five
false
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