acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate

C8H6O5 — CID 91018740

IUPACacetyl 2,5-dioxocyclopent-3-ene-1-carboxylate
SMILESCC(=O)OC(=O)C1C(=O)C=CC1=O
InChIInChI=1S/C8H6O5/c1-4(9)13-8(12)7-5(10)2-3-6(7)11/h2-3,7H,1H3
InChIKeyXEMRFRQRLMIPBE-UHFFFAOYSA-N
MW182.13 g/mol
LogP-0.60
Rot. Bonds1

About acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate

acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate (PubChem CID 91018740) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameacetyl 2,5-dioxocyclopent-3-ene-1-carboxylate
PubChem CID91018740
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Nameacetyl 2,5-dioxocyclopent-3-ene-1-carboxylate
SMILESCC(=O)OC(=O)C1C(=O)C=CC1=O
InChIInChI=1S/C8H6O5/c1-4(9)13-8(12)7-5(10)2-3-6(7)11/h2-3,7H,1H3
InChIKeyXEMRFRQRLMIPBE-UHFFFAOYSA-N
XLogP-0.60
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate?
The IUPAC name of acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate (CID 91018740) is acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate is CC(=O)OC(=O)C1C(=O)C=CC1=O.
What is the InChIKey of acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate?
The InChIKey is XEMRFRQRLMIPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c1-4(9)13-8(12)7-5(10)2-3-6(7)11/h2-3,7H,1H3.
What are the key properties of acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate?
acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate has a molecular weight of 182.13 g/mol, XLogP of -0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 91018740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).