5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid

C9H6O6 — CID 102515466

IUPAC5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)O)oc1=O
InChIInChI=1S/C9H6O6/c10-7(11)4-2-5-1-3-6(8(12)13)15-9(5)14/h1-4H,(H,10,11)(H,12,13)/b4-2+
InChIKeyVVFYEUKYTLSHRZ-DUXPYHPUSA-N
MW210.14 g/mol
LogP0.44
Rot. Bonds3

About 5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid

5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid (PubChem CID 102515466) has the molecular formula C9H6O6 and a molecular weight of 210.14 g/mol. Its IUPAC name is 5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid
PubChem CID102515466
Molecular FormulaC9H6O6
Molecular Weight210.14 g/mol
Exact Mass210.02
IUPAC Name5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)O)oc1=O
InChIInChI=1S/C9H6O6/c10-7(11)4-2-5-1-3-6(8(12)13)15-9(5)14/h1-4H,(H,10,11)(H,12,13)/b4-2+
InChIKeyVVFYEUKYTLSHRZ-DUXPYHPUSA-N
XLogP0.44
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Chorismic Acid
CID 12039
alpha-Pyrone-4,6-dicarboxylic acid
CID 372
3-((1-Carboxylatoethenyl)oxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 5460312
Viticolin B
CID 51350070
4-methyl-2-oxo-2H-pyran-6-carboxylic acid
CID 2739563
3-(1-Carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 306
Alcanivorone
CID 10353048
2-oxo-2H-pyran-4,6-dicarboxylate
CID 22483467
4-ethyl-2H-pyran-2-one-6-carboxylic acid
CID 14516694
(3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid
CID 154496778
(2Z,4Z)-2-hydroxy-4-(2-methoxy-2-oxoethylidene)pent-2-enedioate
CID 54758715
Iso-arabidopaldehyde
CID 102515091

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid?
The IUPAC name of 5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid (CID 102515466) is 5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid?
The canonical SMILES for 5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid is O=C(O)/C=C/c1ccc(C(=O)O)oc1=O.
What is the InChIKey of 5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid?
The InChIKey is VVFYEUKYTLSHRZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H6O6/c10-7(11)4-2-5-1-3-6(8(12)13)15-9(5)14/h1-4H,(H,10,11)(H,12,13)/b4-2+.
What are the key properties of 5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid?
5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid has a molecular weight of 210.14 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid is sourced from PubChem (CID 102515466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).