triethyl 1-oxopropane-1,2,3-tricarboxylate

C12H18O7 — CID 13176784

IUPACtriethyl 1-oxopropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C12H18O7/c1-4-17-9(13)7-8(11(15)18-5-2)10(14)12(16)19-6-3/h8H,4-7H2,1-3H3
InChIKeyQQVOSUPWYRHKJF-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.25
Rot. Bonds8

About triethyl 1-oxopropane-1,2,3-tricarboxylate

triethyl 1-oxopropane-1,2,3-tricarboxylate (PubChem CID 13176784) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is triethyl 1-oxopropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-oxopropane-1,2,3-tricarboxylate
PubChem CID13176784
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Nametriethyl 1-oxopropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C12H18O7/c1-4-17-9(13)7-8(11(15)18-5-2)10(14)12(16)19-6-3/h8H,4-7H2,1-3H3
InChIKeyQQVOSUPWYRHKJF-UHFFFAOYSA-N
XLogP0.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl 1-oxopropane-1,2,3-tricarboxylate?
The IUPAC name of triethyl 1-oxopropane-1,2,3-tricarboxylate (CID 13176784) is triethyl 1-oxopropane-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 1-oxopropane-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 1-oxopropane-1,2,3-tricarboxylate is CCOC(=O)CC(C(=O)OCC)C(=O)C(=O)OCC.
What is the InChIKey of triethyl 1-oxopropane-1,2,3-tricarboxylate?
The InChIKey is QQVOSUPWYRHKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-4-17-9(13)7-8(11(15)18-5-2)10(14)12(16)19-6-3/h8H,4-7H2,1-3H3.
What are the key properties of triethyl 1-oxopropane-1,2,3-tricarboxylate?
triethyl 1-oxopropane-1,2,3-tricarboxylate has a molecular weight of 274.27 g/mol, XLogP of 0.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-oxopropane-1,2,3-tricarboxylate is sourced from PubChem (CID 13176784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).