4,5-diethoxycyclopent-4-ene-1,3-dione

C9H12O4 — CID 10954198

IUPAC4,5-diethoxycyclopent-4-ene-1,3-dione
SMILESCCOC1=C(OCC)C(=O)CC1=O
InChIInChI=1S/C9H12O4/c1-3-12-8-6(10)5-7(11)9(8)13-4-2/h3-5H2,1-2H3
InChIKeyFMMXNRXEHCZRGD-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds4

About 4,5-diethoxycyclopent-4-ene-1,3-dione

4,5-diethoxycyclopent-4-ene-1,3-dione (PubChem CID 10954198) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4,5-diethoxycyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4,5-diethoxycyclopent-4-ene-1,3-dione
PubChem CID10954198
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4,5-diethoxycyclopent-4-ene-1,3-dione
SMILESCCOC1=C(OCC)C(=O)CC1=O
InChIInChI=1S/C9H12O4/c1-3-12-8-6(10)5-7(11)9(8)13-4-2/h3-5H2,1-2H3
InChIKeyFMMXNRXEHCZRGD-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,5-diethoxycyclopent-4-ene-1,3-dione?
The IUPAC name of 4,5-diethoxycyclopent-4-ene-1,3-dione (CID 10954198) is 4,5-diethoxycyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4,5-diethoxycyclopent-4-ene-1,3-dione?
The canonical SMILES for 4,5-diethoxycyclopent-4-ene-1,3-dione is CCOC1=C(OCC)C(=O)CC1=O.
What is the InChIKey of 4,5-diethoxycyclopent-4-ene-1,3-dione?
The InChIKey is FMMXNRXEHCZRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-12-8-6(10)5-7(11)9(8)13-4-2/h3-5H2,1-2H3.
What are the key properties of 4,5-diethoxycyclopent-4-ene-1,3-dione?
4,5-diethoxycyclopent-4-ene-1,3-dione has a molecular weight of 184.19 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethoxycyclopent-4-ene-1,3-dione is sourced from PubChem (CID 10954198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).