2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate

C12H18O7 — CID 14911858

IUPAC2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate
SMILESCCOC(=O)C(CC(=O)OC)(CC(=O)OC)C(C)=O
InChIInChI=1S/C12H18O7/c1-5-19-11(16)12(8(2)13,6-9(14)17-3)7-10(15)18-4/h5-7H2,1-4H3
InChIKeyKLWISGYVPRHKKG-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.25
Rot. Bonds7

About 2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate

2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate (PubChem CID 14911858) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate
PubChem CID14911858
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate
SMILESCCOC(=O)C(CC(=O)OC)(CC(=O)OC)C(C)=O
InChIInChI=1S/C12H18O7/c1-5-19-11(16)12(8(2)13,6-9(14)17-3)7-10(15)18-4/h5-7H2,1-4H3
InChIKeyKLWISGYVPRHKKG-UHFFFAOYSA-N
XLogP0.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate?
The IUPAC name of 2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate (CID 14911858) is 2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate?
The canonical SMILES for 2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate is CCOC(=O)C(CC(=O)OC)(CC(=O)OC)C(C)=O.
What is the InChIKey of 2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate?
The InChIKey is KLWISGYVPRHKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-5-19-11(16)12(8(2)13,6-9(14)17-3)7-10(15)18-4/h5-7H2,1-4H3.
What are the key properties of 2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate?
2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate has a molecular weight of 274.27 g/mol, XLogP of 0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate is sourced from PubChem (CID 14911858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).