Molecule

ID:112361

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O
Molecular Mass
126.19616
Exact Mass
126.10446507
Charge
0
InChI
InChI=1S/C8H14O/c1-4-6-8(3,9)7-5-2/h4-5,9H,1-2,6-7H2,3H3
InChIKey
WAXJJHZQRWWQIR-UHFFFAOYSA-N
Canonic Smiles
C=CCC(CC=C)(O)C
Isomeric Smiles
CC(O)(CC=C)CC=C
Calculated Properties
JChem
Acid pKa
19.319344
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8615886
LogD (pH = 7.4)
1.8615887
Log P
1.8615887
Molar Refractivity
40.4051
Polarizability
15.621324
Polar Surface Area
20.23
Rotatable Bonds
4
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
Molecule Details
References
Bioactivity
Navigation