Molecule

ID:88682

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₄
Molecular Mass
250.29032
Exact Mass
250.12050906
Charge
0
InChI
InChI=1S/C14H18O4/c1-14(2,3)18-13(16)9-12(15)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKey
XKXXXODAXXAFNP-UHFFFAOYSA-N
Canonic Smiles
O=C(CC(=O)OC(C)(C)C)OCc1ccccc1
Isomeric Smiles
O=C(OC(C)(C)C)CC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.286715
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7391036
LogD (pH = 7.4)
2.739098
Log P
2.7391036
Molar Refractivity
66.9442
Polarizability
26.594597
Polar Surface Area
52.6
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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CAS 72594-86-6|Benzyl tert-butyl propane-1,3-dioate|1-benzyl 3-tert-butyl propanedioate|Benzyl tert-butyl malonate 95%|1-benzyl 3-tert-butyl propanedioate|Malonic acid benzyl tert-butyl ester|丙二酸... | Molfinder