Molecule

ID:69915

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₄
Molecular Mass
174.19436
Exact Mass
174.08920893
Charge
0
InChI
InChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5H2,1-4H3
InChIKey
XPSYZCWYRWHVCC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(CC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
12.142605
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0146304
LogD (pH = 7.4)
1.0146227
Log P
1.0146304
Molar Refractivity
42.3316
Polarizability
17.06897
Polar Surface Area
52.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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