Molecule

ID:102799

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀O₄
Molecular Mass
228.2848
Exact Mass
228.13615912
Charge
0
InChI
InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)
InChIKey
MAZWDMBCPDUFDJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCCCC/C=C/C(=O)O
Isomeric Smiles
OC(=O)CCCCCCCC/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
4.7222753
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9531844
LogD (pH = 7.4)
-1.5420831
Log P
3.1558897
Molar Refractivity
61.4383
Polarizability
23.648703
Polar Surface Area
74.6
Rotatable Bonds
10
Lipinski's Rule of Five
true
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