4,5-diethoxycyclopent-4-ene-1,2,3-trione

C9H10O5 — CID 533633

IUPAC4,5-diethoxycyclopent-4-ene-1,2,3-trione
SMILESCCOc1c(OCC)c(=O)c(=O)c1=O
InChIInChI=1S/C9H10O5/c1-3-13-8-6(11)5(10)7(12)9(8)14-4-2/h3-4H2,1-2H3
InChIKeyRGHDXSRZUUQXPE-UHFFFAOYSA-N
MW198.17 g/mol
LogP-0.56
Rot. Bonds4

About 4,5-diethoxycyclopent-4-ene-1,2,3-trione

4,5-diethoxycyclopent-4-ene-1,2,3-trione (PubChem CID 533633) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 4,5-diethoxycyclopent-4-ene-1,2,3-trione.

Molecular Properties

Compound Name4,5-diethoxycyclopent-4-ene-1,2,3-trione
PubChem CID533633
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name4,5-diethoxycyclopent-4-ene-1,2,3-trione
SMILESCCOc1c(OCC)c(=O)c(=O)c1=O
InChIInChI=1S/C9H10O5/c1-3-13-8-6(11)5(10)7(12)9(8)14-4-2/h3-4H2,1-2H3
InChIKeyRGHDXSRZUUQXPE-UHFFFAOYSA-N
XLogP-0.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diethoxycyclopent-4-ene-1,2,3-trione?
The IUPAC name of 4,5-diethoxycyclopent-4-ene-1,2,3-trione (CID 533633) is 4,5-diethoxycyclopent-4-ene-1,2,3-trione.
What is the SMILES notation for 4,5-diethoxycyclopent-4-ene-1,2,3-trione?
The canonical SMILES for 4,5-diethoxycyclopent-4-ene-1,2,3-trione is CCOc1c(OCC)c(=O)c(=O)c1=O.
What is the InChIKey of 4,5-diethoxycyclopent-4-ene-1,2,3-trione?
The InChIKey is RGHDXSRZUUQXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-3-13-8-6(11)5(10)7(12)9(8)14-4-2/h3-4H2,1-2H3.
What are the key properties of 4,5-diethoxycyclopent-4-ene-1,2,3-trione?
4,5-diethoxycyclopent-4-ene-1,2,3-trione has a molecular weight of 198.17 g/mol, XLogP of -0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethoxycyclopent-4-ene-1,2,3-trione is sourced from PubChem (CID 533633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).