2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid

C13H8O5 — CID 169459926

IUPAC2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid
SMILESO=CC=Cc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C13H8O5/c14-5-1-2-8-3-4-11-9(6-8)7-10(12(15)16)13(17)18-11/h1-7H,(H,15,16)
InChIKeyDYVVDICSAMOGSW-UHFFFAOYSA-N
MW244.20 g/mol
LogP1.70
Rot. Bonds3

About 2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid

2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid (PubChem CID 169459926) has the molecular formula C13H8O5 and a molecular weight of 244.20 g/mol. Its IUPAC name is 2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid
PubChem CID169459926
Molecular FormulaC13H8O5
Molecular Weight244.20 g/mol
Exact Mass244.04
IUPAC Name2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid
SMILESO=CC=Cc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C13H8O5/c14-5-1-2-8-3-4-11-9(6-8)7-10(12(15)16)13(17)18-11/h1-7H,(H,15,16)
InChIKeyDYVVDICSAMOGSW-UHFFFAOYSA-N
XLogP1.70
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid
CID 169466433
2-oxochromene-3,6-dicarboxylic acid
CID 22966
2-oxochromene-3-carboxylic acid
CID 161011590
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid
CID 22977926
6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
CID 6266245
3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one
CID 132990964
6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid
CID 170822942
6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid
CID 170467069
6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid
CID 171865061
6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
CID 10541491
3-methyl-2-oxochromene-6-carbaldehyde
CID 13429635

Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid?
The IUPAC name of 2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid (CID 169459926) is 2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid is O=CC=Cc1ccc2oc(=O)c(C(=O)O)cc2c1.
What is the InChIKey of 2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid?
The InChIKey is DYVVDICSAMOGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O5/c14-5-1-2-8-3-4-11-9(6-8)7-10(12(15)16)13(17)18-11/h1-7H,(H,15,16).
What are the key properties of 2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid?
2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid has a molecular weight of 244.20 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid is sourced from PubChem (CID 169459926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).