Molecule

ID:110243

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂O₂
Molecular Mass
210.31258
Exact Mass
210.16197994
Charge
0
InChI
InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3
InChIKey
BYCHQEILESTMQU-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)OC/C=C(/CCC=C(C)C)\C
Isomeric Smiles
CCC(=O)OC/C=C(\C)/CCC=C(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6440446
LogD (pH = 7.4)
3.6440446
Log P
3.6440446
Molar Refractivity
64.9605
Polarizability
24.963202
Polar Surface Area
26.3
Rotatable Bonds
7
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