triethyl ethene-1,1,2-tricarboxylate

C11H16O6 — CID 3298363

IUPACtriethyl ethene-1,1,2-tricarboxylate
SMILESCCOC(=O)C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H16O6/c1-4-15-9(12)7-8(10(13)16-5-2)11(14)17-6-3/h7H,4-6H2,1-3H3
InChIKeyPMHBYAGKMHEFPA-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.60
Rot. Bonds6

About triethyl ethene-1,1,2-tricarboxylate

triethyl ethene-1,1,2-tricarboxylate (PubChem CID 3298363) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is triethyl ethene-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl ethene-1,1,2-tricarboxylate
PubChem CID3298363
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Nametriethyl ethene-1,1,2-tricarboxylate
SMILESCCOC(=O)C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H16O6/c1-4-15-9(12)7-8(10(13)16-5-2)11(14)17-6-3/h7H,4-6H2,1-3H3
InChIKeyPMHBYAGKMHEFPA-UHFFFAOYSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl ethene-1,1,2-tricarboxylate?
The IUPAC name of triethyl ethene-1,1,2-tricarboxylate (CID 3298363) is triethyl ethene-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl ethene-1,1,2-tricarboxylate?
The canonical SMILES for triethyl ethene-1,1,2-tricarboxylate is CCOC(=O)C=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl ethene-1,1,2-tricarboxylate?
The InChIKey is PMHBYAGKMHEFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-15-9(12)7-8(10(13)16-5-2)11(14)17-6-3/h7H,4-6H2,1-3H3.
What are the key properties of triethyl ethene-1,1,2-tricarboxylate?
triethyl ethene-1,1,2-tricarboxylate has a molecular weight of 244.24 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl ethene-1,1,2-tricarboxylate is sourced from PubChem (CID 3298363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).