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

C7H8O4 — CID 10012131

IUPAC4,5-dimethoxycyclopent-4-ene-1,3-dione
SMILESCOC1=C(OC)C(=O)CC1=O
InChIInChI=1S/C7H8O4/c1-10-6-4(8)3-5(9)7(6)11-2/h3H2,1-2H3
InChIKeyUNVUEQKKROUWIM-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.03
Rot. Bonds2

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

4,5-dimethoxycyclopent-4-ene-1,3-dione (PubChem CID 10012131) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 4,5-dimethoxycyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4,5-dimethoxycyclopent-4-ene-1,3-dione
PubChem CID10012131
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name4,5-dimethoxycyclopent-4-ene-1,3-dione
SMILESCOC1=C(OC)C(=O)CC1=O
InChIInChI=1S/C7H8O4/c1-10-6-4(8)3-5(9)7(6)11-2/h3H2,1-2H3
InChIKeyUNVUEQKKROUWIM-UHFFFAOYSA-N
XLogP0.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.03
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-dimethoxycyclopent-4-ene-1,3-dione?
The IUPAC name of 4,5-dimethoxycyclopent-4-ene-1,3-dione (CID 10012131) is 4,5-dimethoxycyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4,5-dimethoxycyclopent-4-ene-1,3-dione?
The canonical SMILES for 4,5-dimethoxycyclopent-4-ene-1,3-dione is COC1=C(OC)C(=O)CC1=O.
What is the InChIKey of 4,5-dimethoxycyclopent-4-ene-1,3-dione?
The InChIKey is UNVUEQKKROUWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-10-6-4(8)3-5(9)7(6)11-2/h3H2,1-2H3.
What are the key properties of 4,5-dimethoxycyclopent-4-ene-1,3-dione?
4,5-dimethoxycyclopent-4-ene-1,3-dione has a molecular weight of 156.14 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxycyclopent-4-ene-1,3-dione is sourced from PubChem (CID 10012131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).