2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid

C9H8O5 — CID 102515434

IUPAC2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid
SMILESO=C/C=C/C1=CC=C(C(=O)O)OC1O
InChIInChI=1S/C9H8O5/c10-5-1-2-6-3-4-7(8(11)12)14-9(6)13/h1-5,9,13H,(H,11,12)/b2-1+
InChIKeyWSDRCWZBOIXKPF-OWOJBTEDSA-N
MW196.16 g/mol
LogP-0.01
Rot. Bonds3

About 2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid

2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid (PubChem CID 102515434) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid
PubChem CID102515434
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid
SMILESO=C/C=C/C1=CC=C(C(=O)O)OC1O
InChIInChI=1S/C9H8O5/c10-5-1-2-6-3-4-7(8(11)12)14-9(6)13/h1-5,9,13H,(H,11,12)/b2-1+
InChIKeyWSDRCWZBOIXKPF-OWOJBTEDSA-N
XLogP-0.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Chorismic Acid
CID 12039
3-((1-Carboxylatoethenyl)oxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 5460312
3-(1-Carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 306
2-hydroxy-2H-pyran-4,6-dicarboxylate
CID 25203591
4-Carboxy-2-hydroxymuconate semialdehyde hemiacetal
CID 440647
2-hydroxy-4-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate
CID 102514948
Iso-arabidopyl alcohol
CID 102515144
2-hydroxy-3-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate
CID 102515433
4-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylate
CID 102515512
2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid
CID 102514949
6-oxo-5-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid
CID 102515092
5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid
CID 102515145

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid?
The IUPAC name of 2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid (CID 102515434) is 2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid is O=C/C=C/C1=CC=C(C(=O)O)OC1O.
What is the InChIKey of 2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid?
The InChIKey is WSDRCWZBOIXKPF-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8O5/c10-5-1-2-6-3-4-7(8(11)12)14-9(6)13/h1-5,9,13H,(H,11,12)/b2-1+.
What are the key properties of 2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid?
2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 102515434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).