5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid

C10H8O6 — CID 24962974

IUPAC5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid
SMILESCOC(=O)/C=C/c1coc(C(=O)O)cc1=O
InChIInChI=1S/C10H8O6/c1-15-9(12)3-2-6-5-16-8(10(13)14)4-7(6)11/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyJQZAPTMCYODGLY-NSCUHMNNSA-N
MW224.17 g/mol
LogP0.52
Rot. Bonds3

About 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid

5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid (PubChem CID 24962974) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid
PubChem CID24962974
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid
SMILESCOC(=O)/C=C/c1coc(C(=O)O)cc1=O
InChIInChI=1S/C10H8O6/c1-15-9(12)3-2-6-5-16-8(10(13)14)4-7(6)11/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyJQZAPTMCYODGLY-NSCUHMNNSA-N
XLogP0.52
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid?
The IUPAC name of 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid (CID 24962974) is 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid is COC(=O)/C=C/c1coc(C(=O)O)cc1=O.
What is the InChIKey of 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid?
The InChIKey is JQZAPTMCYODGLY-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8O6/c1-15-9(12)3-2-6-5-16-8(10(13)14)4-7(6)11/h2-5H,1H3,(H,13,14)/b3-2+.
What are the key properties of 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid?
5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid has a molecular weight of 224.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 24962974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).