diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid

C14H20O8 — CID 158661687

IUPACdiethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)C=CC(=O)O.CCOC(=O)C=CC(=O)OCC
InChIInChI=1S/C8H12O4.C6H8O4/c1-3-11-7(9)5-6-8(10)12-4-2;1-2-10-6(9)4-3-5(7)8/h5-6H,3-4H2,1-2H3;3-4H,2H2,1H3,(H,7,8)
InChIKeyICVJROVUHVIMQL-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.86
Rot. Bonds7

About diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid

diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid (PubChem CID 158661687) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Namediethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
PubChem CID158661687
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Namediethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)C=CC(=O)O.CCOC(=O)C=CC(=O)OCC
InChIInChI=1S/C8H12O4.C6H8O4/c1-3-11-7(9)5-6-8(10)12-4-2;1-2-10-6(9)4-3-5(7)8/h5-6H,3-4H2,1-2H3;3-4H,2H2,1H3,(H,7,8)
InChIKeyICVJROVUHVIMQL-UHFFFAOYSA-N
XLogP0.86
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid
CID 5358901
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
CID 87766277
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203

Frequently Asked Questions

What is the IUPAC name of diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid?
The IUPAC name of diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid (CID 158661687) is diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid?
The canonical SMILES for diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid is CCOC(=O)C=CC(=O)O.CCOC(=O)C=CC(=O)OCC.
What is the InChIKey of diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid?
The InChIKey is ICVJROVUHVIMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C6H8O4/c1-3-11-7(9)5-6-8(10)12-4-2;1-2-10-6(9)4-3-5(7)8/h5-6H,3-4H2,1-2H3;3-4H,2H2,1H3,(H,7,8).
What are the key properties of diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid?
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid has a molecular weight of 316.31 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 158661687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).