5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid

C10H12O9 — CID 87853585

IUPAC5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid
SMILESCCOC(=O)C=C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H12O9/c1-2-19-7(13)3-5(8(14)15)10(18,9(16)17)4-6(11)12/h3,18H,2,4H2,1H3,(H,11,12)(H,14,15)(H,16,17)
InChIKeyQHHFOCNYQBUENS-UHFFFAOYSA-N
MW276.20 g/mol
LogP-1.15
Rot. Bonds7

About 5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid

5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid (PubChem CID 87853585) has the molecular formula C10H12O9 and a molecular weight of 276.20 g/mol. Its IUPAC name is 5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid
PubChem CID87853585
Molecular FormulaC10H12O9
Molecular Weight276.20 g/mol
Exact Mass276.05
IUPAC Name5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid
SMILESCCOC(=O)C=C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H12O9/c1-2-19-7(13)3-5(8(14)15)10(18,9(16)17)4-6(11)12/h3,18H,2,4H2,1H3,(H,11,12)(H,14,15)(H,16,17)
InChIKeyQHHFOCNYQBUENS-UHFFFAOYSA-N
XLogP-1.15
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Microporenic acid C
CID 139589919
1,6-Diethyl 2,5-anhydro-3-deoxy-3-(ethoxycarbonyl)-4-c-(ethoxycarbonyl)hex-2-enarate
CID 237618
2-(3,4-Dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid
CID 53996435
Methyl 2-(acetoxymethyl)-1-hydroxy-4-oxocyclo-pent-2-ene-1-carboxylate
CID 129759555
Glycerin Pyruvat Citrat Malat
CID 129889002
ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxopentanoate
CID 11241071
ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate
CID 11321845
diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate
CID 11736361
2-[2-(3,7-Dimethylocta-2,6-dienoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 53836499
1-(3,4-Dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid
CID 54043927
(Z)-2-hydroxypent-3-ene-1,2,3-tricarboxylic acid
CID 87148158
Cyclobutene-1-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87502917

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid (CID 87853585) is 5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid is CCOC(=O)C=C(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid?
The InChIKey is QHHFOCNYQBUENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O9/c1-2-19-7(13)3-5(8(14)15)10(18,9(16)17)4-6(11)12/h3,18H,2,4H2,1H3,(H,11,12)(H,14,15)(H,16,17).
What are the key properties of 5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid?
5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid has a molecular weight of 276.20 g/mol, XLogP of -1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87853585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).