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

C9H7O5- — CID 102514948

IUPAC2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate
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)/p-1/b2-1+
InChIKeyRBVIYJGRPOEJCS-OWOJBTEDSA-M
MW195.15 g/mol
LogP-1.35
Rot. Bonds3

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

2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate (PubChem CID 102514948) has the molecular formula C9H7O5- and a molecular weight of 195.15 g/mol. Its IUPAC name is 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate
PubChem CID102514948
Molecular FormulaC9H7O5-
Molecular Weight195.15 g/mol
Exact Mass195.03
IUPAC Name2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate
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)/p-1/b2-1+
InChIKeyRBVIYJGRPOEJCS-OWOJBTEDSA-M
XLogP-1.35
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-hydroxy-2H-pyran-4,6-dicarboxylate
CID 25203591
4-Carboxy-2-hydroxymuconate semialdehyde hemiacetal
CID 440647
Iso-arabidopyl alcohol
CID 102515144
Arabidopaldehyde
CID 102515159
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
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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate?
The IUPAC name of 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate (CID 102514948) is 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate.
What is the SMILES notation for 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate?
The canonical SMILES for 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate 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-carboxylate?
The InChIKey is RBVIYJGRPOEJCS-OWOJBTEDSA-M. 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)/p-1/b2-1+.
What are the key properties of 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate?
2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate has a molecular weight of 195.15 g/mol, XLogP of -1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylate is sourced from PubChem (CID 102514948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).