4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate

C13H14O9 — CID 175217873

IUPAC4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(=O)OC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C13H14O9/c1-3-19-9(14)5-7-11(16)21-13(18)22-12(17)8-6-10(15)20-4-2/h5-8H,3-4H2,1-2H3/b7-5-,8-6-
InChIKeyHSWHWDDEFYUFGG-SFECMWDFSA-N
MW314.25 g/mol
LogP0.43
Rot. Bonds6

About 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate

4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate (PubChem CID 175217873) has the molecular formula C13H14O9 and a molecular weight of 314.25 g/mol. Its IUPAC name is 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
PubChem CID175217873
Molecular FormulaC13H14O9
Molecular Weight314.25 g/mol
Exact Mass314.06
IUPAC Name4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(=O)OC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C13H14O9/c1-3-19-9(14)5-7-11(16)21-13(18)22-12(17)8-6-10(15)20-4-2/h5-8H,3-4H2,1-2H3/b7-5-,8-6-
InChIKeyHSWHWDDEFYUFGG-SFECMWDFSA-N
XLogP0.43
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
ethyl (E)-4-methylidenehex-2-enoate
CID 11126476
CID 87309385
CID 87309385
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328

Frequently Asked Questions

What is the IUPAC name of 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate (CID 175217873) is 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OC(=O)OC(=O)/C=C\C(=O)OCC.
What is the InChIKey of 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate?
The InChIKey is HSWHWDDEFYUFGG-SFECMWDFSA-N. The full InChI is InChI=1S/C13H14O9/c1-3-19-9(14)5-7-11(16)21-13(18)22-12(17)8-6-10(15)20-4-2/h5-8H,3-4H2,1-2H3/b7-5-,8-6-.
What are the key properties of 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate?
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate has a molecular weight of 314.25 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate is sourced from PubChem (CID 175217873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).