(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid

C9H12O6 — CID 135380311

IUPAC(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H12O6/c1-3-14-9(13)6(2)15-8(12)5-4-7(10)11/h4-6H,3H2,1-2H3,(H,10,11)/b5-4+
InChIKeyFDPZGYDLUMYRLL-SNAWJCMRSA-N
MW216.19 g/mol
LogP0.12
Rot. Bonds5

About (E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid

(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid (PubChem CID 135380311) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is (E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
PubChem CID135380311
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H12O6/c1-3-14-9(13)6(2)15-8(12)5-4-7(10)11/h4-6H,3H2,1-2H3,(H,10,11)/b5-4+
InChIKeyFDPZGYDLUMYRLL-SNAWJCMRSA-N
XLogP0.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851687
(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 150493944
4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 173060175
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
CID 139903551
CID 87309385
CID 87309385
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
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
bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
CID 5385496
[1-(1-ethoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 85434603

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid (CID 135380311) is (E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid is CCOC(=O)C(C)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid?
The InChIKey is FDPZGYDLUMYRLL-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12O6/c1-3-14-9(13)6(2)15-8(12)5-4-7(10)11/h4-6H,3H2,1-2H3,(H,10,11)/b5-4+.
What are the key properties of (E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid?
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid has a molecular weight of 216.19 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 135380311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).