2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid

C13H10O6 — CID 68549298

IUPAC2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid
SMILESC=CC(=O)C(=O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H10O6/c1-2-10(14)11(15)7-19-13(18)9-6-4-3-5-8(9)12(16)17/h2-6H,1,7H2,(H,16,17)
InChIKeyOHUQVGANYDIVNJ-UHFFFAOYSA-N
MW262.22 g/mol
LogP0.87
Rot. Bonds6

About 2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid

2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid (PubChem CID 68549298) has the molecular formula C13H10O6 and a molecular weight of 262.22 g/mol. Its IUPAC name is 2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid
PubChem CID68549298
Molecular FormulaC13H10O6
Molecular Weight262.22 g/mol
Exact Mass262.05
IUPAC Name2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid
SMILESC=CC(=O)C(=O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H10O6/c1-2-10(14)11(15)7-19-13(18)9-6-4-3-5-8(9)12(16)17/h2-6H,1,7H2,(H,16,17)
InChIKeyOHUQVGANYDIVNJ-UHFFFAOYSA-N
XLogP0.87
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
phthalic acid;prop-2-enamide
CID 89485931
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethenol;2-ethenoxycarbonylbenzoic acid
CID 174432530
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
bis(prop-2-enyl) benzene-1,2-dicarboxylate;prop-2-enylbenzene
CID 70559251
2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid
CID 150151301
phthalic acid;prop-2-eneperoxoic acid
CID 159200094

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid?
The IUPAC name of 2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid (CID 68549298) is 2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid?
The canonical SMILES for 2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid is C=CC(=O)C(=O)COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid?
The InChIKey is OHUQVGANYDIVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6/c1-2-10(14)11(15)7-19-13(18)9-6-4-3-5-8(9)12(16)17/h2-6H,1,7H2,(H,16,17).
What are the key properties of 2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid?
2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid has a molecular weight of 262.22 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid is sourced from PubChem (CID 68549298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).