4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid

C12H12O6 — CID 24962614

IUPAC4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid
SMILESCC(C)OC(=O)/C=C/c1coc(C(=O)O)cc1=O
InChIInChI=1S/C12H12O6/c1-7(2)18-11(14)4-3-8-6-17-10(12(15)16)5-9(8)13/h3-7H,1-2H3,(H,15,16)/b4-3+
InChIKeyMYWTUCGZIBLFRR-ONEGZZNKSA-N
MW252.22 g/mol
LogP1.30
Rot. Bonds4

About 4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid

4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid (PubChem CID 24962614) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid
PubChem CID24962614
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid
SMILESCC(C)OC(=O)/C=C/c1coc(C(=O)O)cc1=O
InChIInChI=1S/C12H12O6/c1-7(2)18-11(14)4-3-8-6-17-10(12(15)16)5-9(8)13/h3-7H,1-2H3,(H,15,16)/b4-3+
InChIKeyMYWTUCGZIBLFRR-ONEGZZNKSA-N
XLogP1.30
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.30
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 4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid?
The IUPAC name of 4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid (CID 24962614) is 4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid.
What is the SMILES notation for 4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid?
The canonical SMILES for 4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid is CC(C)OC(=O)/C=C/c1coc(C(=O)O)cc1=O.
What is the InChIKey of 4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid?
The InChIKey is MYWTUCGZIBLFRR-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12O6/c1-7(2)18-11(14)4-3-8-6-17-10(12(15)16)5-9(8)13/h3-7H,1-2H3,(H,15,16)/b4-3+.
What are the key properties of 4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid?
4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]pyran-2-carboxylic acid is sourced from PubChem (CID 24962614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).