ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid

C12H20O7 — CID 88688200

IUPACethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid
SMILESC=COC(C)=O.CCO.CCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H8O4.C4H6O2.C2H6O/c1-2-10-6(9)4-3-5(7)8;1-3-6-4(2)5;1-2-3/h3-4H,2H2,1H3,(H,7,8);3H,1H2,2H3;3H,2H2,1H3/b4-3-;;
InChIKeyIFMFARYJYOVCNX-GSBNXNDCSA-N
MW276.28 g/mol
LogP0.88
Rot. Bonds4

About ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid

ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid (PubChem CID 88688200) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Nameethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid
PubChem CID88688200
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Nameethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid
SMILESC=COC(C)=O.CCO.CCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H8O4.C4H6O2.C2H6O/c1-2-10-6(9)4-3-5(7)8;1-3-6-4(2)5;1-2-3/h3-4H,2H2,1H3,(H,7,8);3H,1H2,2H3;3H,2H2,1H3/b4-3-;;
InChIKeyIFMFARYJYOVCNX-GSBNXNDCSA-N
XLogP0.88
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
bis((Z)-but-2-enedioic acid);ethenyl acetate
CID 172778933
4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 162224725
(Z)-but-2-enedioic acid;ethene;ethenyl acetate
CID 174897820
(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
ethanol;ethenyl acetate
CID 87099759
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311

Frequently Asked Questions

What is the IUPAC name of ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid?
The IUPAC name of ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid (CID 88688200) is ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid?
The canonical SMILES for ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid is C=COC(C)=O.CCO.CCOC(=O)/C=C\C(=O)O.
What is the InChIKey of ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid?
The InChIKey is IFMFARYJYOVCNX-GSBNXNDCSA-N. The full InChI is InChI=1S/C6H8O4.C4H6O2.C2H6O/c1-2-10-6(9)4-3-5(7)8;1-3-6-4(2)5;1-2-3/h3-4H,2H2,1H3,(H,7,8);3H,1H2,2H3;3H,2H2,1H3/b4-3-;;.
What are the key properties of ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid?
ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid has a molecular weight of 276.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 88688200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).