1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid

C8H6O5 — CID 54096216

IUPAC1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid
SMILESCC(=O)C1(C(=O)O)C(=O)C=CC1=O
InChIInChI=1S/C8H6O5/c1-4(9)8(7(12)13)5(10)2-3-6(8)11/h2-3H,1H3,(H,12,13)
InChIKeyMXHJHNRARZPAEG-UHFFFAOYSA-N
MW182.13 g/mol
LogP-0.65
Rot. Bonds2

About 1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid

1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid (PubChem CID 54096216) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is 1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid
PubChem CID54096216
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid
SMILESCC(=O)C1(C(=O)O)C(=O)C=CC1=O
InChIInChI=1S/C8H6O5/c1-4(9)8(7(12)13)5(10)2-3-6(8)11/h2-3H,1H3,(H,12,13)
InChIKeyMXHJHNRARZPAEG-UHFFFAOYSA-N
XLogP-0.65
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 45090168
2,5-Dioxocyclopent-3-ene-1-carboxylic acid
CID 54153507
2-Ethyl-3-ketohex-4-enoic acid
CID 54377673
Acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate
CID 91018740
Acetyl 2,5-dioxocyclopent-3-ene-1-carboperoxoate
CID 129637395
7-Methyl-3,6-dioxonon-4-enoic acid
CID 90736156
Crotonyl-butyric acid
CID 129734626
Methyl maleylacetate
CID 129774177
2-Acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid
CID 159756484
2-Oxocyclopent-3-ene-1-carboxylic acid
CID 86083762
2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one
CID 87301256
(E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid
CID 87671056

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid (CID 54096216) is 1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid is CC(=O)C1(C(=O)O)C(=O)C=CC1=O.
What is the InChIKey of 1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid?
The InChIKey is MXHJHNRARZPAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c1-4(9)8(7(12)13)5(10)2-3-6(8)11/h2-3H,1H3,(H,12,13).
What are the key properties of 1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid?
1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid has a molecular weight of 182.13 g/mol, XLogP of -0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 54096216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).