1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate

C14H22O9 — CID 57249188

IUPAC1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate
SMILESCCOOC(CC(=O)OCC)(CC(=O)OCC=O)C(=O)OCC
InChIInChI=1S/C14H22O9/c1-4-19-11(16)9-14(23-22-6-3,13(18)20-5-2)10-12(17)21-8-7-15/h7H,4-6,8-10H2,1-3H3
InChIKeyUHRMDSMIKWRLDM-UHFFFAOYSA-N
MW334.32 g/mol
LogP0.34
Rot. Bonds12

About 1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate

1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate (PubChem CID 57249188) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is 1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate
PubChem CID57249188
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Name1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate
SMILESCCOOC(CC(=O)OCC)(CC(=O)OCC=O)C(=O)OCC
InChIInChI=1S/C14H22O9/c1-4-19-11(16)9-14(23-22-6-3,13(18)20-5-2)10-12(17)21-8-7-15/h7H,4-6,8-10H2,1-3H3
InChIKeyUHRMDSMIKWRLDM-UHFFFAOYSA-N
XLogP0.34
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

triethyl 2-ethoxypropane-1,2,3-tricarboxylate
CID 57322317
ethyl 2-oxoethyl carbonate
CID 87169722
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186027
triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate
CID 175187054
diethyl 2-chloro-2-formylpropanedioate
CID 13315764
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate
CID 169315774
tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate
CID 142701626
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
alumane;ethyl 3-oxopropanoate
CID 173333802
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate (CID 57249188) is 1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate is CCOOC(CC(=O)OCC)(CC(=O)OCC=O)C(=O)OCC.
What is the InChIKey of 1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate?
The InChIKey is UHRMDSMIKWRLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O9/c1-4-19-11(16)9-14(23-22-6-3,13(18)20-5-2)10-12(17)21-8-7-15/h7H,4-6,8-10H2,1-3H3.
What are the key properties of 1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate?
1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate has a molecular weight of 334.32 g/mol, XLogP of 0.34, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 57249188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).