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

C9H6O6 — CID 102515344

IUPAC4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid
SMILESO=C(O)/C=C/c1cc(C(=O)O)oc(=O)c1
InChIInChI=1S/C9H6O6/c10-7(11)2-1-5-3-6(9(13)14)15-8(12)4-5/h1-4H,(H,10,11)(H,13,14)/b2-1+
InChIKeyQIUPXFMYYHJWSC-OWOJBTEDSA-N
MW210.14 g/mol
LogP0.44
Rot. Bonds3

About 4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid

4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid (PubChem CID 102515344) has the molecular formula C9H6O6 and a molecular weight of 210.14 g/mol. Its IUPAC name is 4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid
PubChem CID102515344
Molecular FormulaC9H6O6
Molecular Weight210.14 g/mol
Exact Mass210.02
IUPAC Name4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid
SMILESO=C(O)/C=C/c1cc(C(=O)O)oc(=O)c1
InChIInChI=1S/C9H6O6/c10-7(11)2-1-5-3-6(9(13)14)15-8(12)4-5/h1-4H,(H,10,11)(H,13,14)/b2-1+
InChIKeyQIUPXFMYYHJWSC-OWOJBTEDSA-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

5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
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6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate
CID 102515159
3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460616
(E)-3-(2-oxochromen-7-yl)prop-2-enoic acid
CID 119091471
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid
CID 119091472
3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
CID 53401688
(E)-3-(3-chloro-5-iodophenyl)prop-2-enoic acid
CID 131238193
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
3-amino-5-(2-carboxyethenyl)benzoic acid
CID 169460729
(E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid
CID 68635074

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid?
The IUPAC name of 4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid (CID 102515344) is 4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid?
The canonical SMILES for 4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid is O=C(O)/C=C/c1cc(C(=O)O)oc(=O)c1.
What is the InChIKey of 4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid?
The InChIKey is QIUPXFMYYHJWSC-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6O6/c10-7(11)2-1-5-3-6(9(13)14)15-8(12)4-5/h1-4H,(H,10,11)(H,13,14)/b2-1+.
What are the key properties of 4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid?
4-[(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 4-[(E)-2-carboxyethenyl]-6-oxopyran-2-carboxylic acid is sourced from PubChem (CID 102515344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).