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

C11H10O6 — CID 24962613

IUPAC5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid
SMILESCCOC(=O)/C=C/c1coc(C(=O)O)cc1=O
InChIInChI=1S/C11H10O6/c1-2-16-10(13)4-3-7-6-17-9(11(14)15)5-8(7)12/h3-6H,2H2,1H3,(H,14,15)/b4-3+
InChIKeyGCRFCMCQDUWHQU-ONEGZZNKSA-N
MW238.19 g/mol
LogP0.91
Rot. Bonds4

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

5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid (PubChem CID 24962613) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid
PubChem CID24962613
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid
SMILESCCOC(=O)/C=C/c1coc(C(=O)O)cc1=O
InChIInChI=1S/C11H10O6/c1-2-16-10(13)4-3-7-6-17-9(11(14)15)5-8(7)12/h3-6H,2H2,1H3,(H,14,15)/b4-3+
InChIKeyGCRFCMCQDUWHQU-ONEGZZNKSA-N
XLogP0.91
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.91
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-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid?
The IUPAC name of 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid (CID 24962613) is 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid is CCOC(=O)/C=C/c1coc(C(=O)O)cc1=O.
What is the InChIKey of 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid?
The InChIKey is GCRFCMCQDUWHQU-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10O6/c1-2-16-10(13)4-3-7-6-17-9(11(14)15)5-8(7)12/h3-6H,2H2,1H3,(H,14,15)/b4-3+.
What are the key properties of 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid?
5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid has a molecular weight of 238.19 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 24962613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).