1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate

C12H18O6 — CID 10967156

IUPAC1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
SMILESCCOC(=O)C(C/C=C/C(=O)OC)C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-17-11(14)9(12(15)18-5-2)7-6-8-10(13)16-3/h6,8-9H,4-5,7H2,1-3H3/b8-6+
InChIKeyUROMNSXCZJYRBO-SOFGYWHQSA-N
MW258.27 g/mol
LogP0.85
Rot. Bonds7

About 1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate

1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate (PubChem CID 10967156) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
PubChem CID10967156
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
SMILESCCOC(=O)C(C/C=C/C(=O)OC)C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-17-11(14)9(12(15)18-5-2)7-6-8-10(13)16-3/h6,8-9H,4-5,7H2,1-3H3/b8-6+
InChIKeyUROMNSXCZJYRBO-SOFGYWHQSA-N
XLogP0.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.85
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 1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate (CID 10967156) is 1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate is CCOC(=O)C(C/C=C/C(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate?
The InChIKey is UROMNSXCZJYRBO-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-17-11(14)9(12(15)18-5-2)7-6-8-10(13)16-3/h6,8-9H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of 1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate?
1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate is sourced from PubChem (CID 10967156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).