2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid

C9H8O5 — CID 102514949

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

About 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid

2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid (PubChem CID 102514949) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid
PubChem CID102514949
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid
SMILESO=C/C=C/C1=CC(O)OC(C(=O)O)=C1
InChIInChI=1S/C9H8O5/c10-3-1-2-6-4-7(9(12)13)14-8(11)5-6/h1-5,8,11H,(H,12,13)/b2-1+
InChIKeyRBVIYJGRPOEJCS-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'}

Analyze 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylic acid
CID 102515160
2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid
CID 102515434
Arabidopyl alcohol
CID 102515513
Bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate
CID 20695348

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid?
The IUPAC name of 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid (CID 102514949) is 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid?
The canonical SMILES for 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid is O=C/C=C/C1=CC(O)OC(C(=O)O)=C1.
What is the InChIKey of 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid?
The InChIKey is RBVIYJGRPOEJCS-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8O5/c10-3-1-2-6-4-7(9(12)13)14-8(11)5-6/h1-5,8,11H,(H,12,13)/b2-1+.
What are the key properties of 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid?
2-hydroxy-4-[(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-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 102514949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).