4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate

C11H16O6 — CID 10776659

IUPAC4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate
SMILESCCOC(=O)/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O6/c1-4-17-9(12)7-5-6-8(10(13)15-2)11(14)16-3/h5,7-8H,4,6H2,1-3H3/b7-5+
InChIKeyJDAYRWRURPFJJS-FNORWQNLSA-N
MW244.24 g/mol
LogP0.46
Rot. Bonds6

About 4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate

4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate (PubChem CID 10776659) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate
PubChem CID10776659
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate
SMILESCCOC(=O)/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O6/c1-4-17-9(12)7-5-6-8(10(13)15-2)11(14)16-3/h5,7-8H,4,6H2,1-3H3/b7-5+
InChIKeyJDAYRWRURPFJJS-FNORWQNLSA-N
XLogP0.46
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 ≤ 50.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate?
The IUPAC name of 4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate (CID 10776659) is 4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate?
The canonical SMILES for 4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate is CCOC(=O)/C=C/CC(C(=O)OC)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate?
The InChIKey is JDAYRWRURPFJJS-FNORWQNLSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-17-9(12)7-5-6-8(10(13)15-2)11(14)16-3/h5,7-8H,4,6H2,1-3H3/b7-5+.
What are the key properties of 4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate?
4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate has a molecular weight of 244.24 g/mol, XLogP of 0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate is sourced from PubChem (CID 10776659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).