3-ethoxy-4-methylcyclobut-3-ene-1,2-dione

C7H8O3 — CID 12614357

IUPAC3-ethoxy-4-methylcyclobut-3-ene-1,2-dione
SMILESCCOc1c(C)c(=O)c1=O
InChIInChI=1S/C7H8O3/c1-3-10-7-4(2)5(8)6(7)9/h3H2,1-2H3
InChIKeyRBXCIONWCYPOQY-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.01
Rot. Bonds2

About 3-ethoxy-4-methylcyclobut-3-ene-1,2-dione

3-ethoxy-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 12614357) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-ethoxy-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-methylcyclobut-3-ene-1,2-dione
PubChem CID12614357
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3-ethoxy-4-methylcyclobut-3-ene-1,2-dione
SMILESCCOc1c(C)c(=O)c1=O
InChIInChI=1S/C7H8O3/c1-3-10-7-4(2)5(8)6(7)9/h3H2,1-2H3
InChIKeyRBXCIONWCYPOQY-UHFFFAOYSA-N
XLogP-0.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-ethoxy-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-methylcyclobut-3-ene-1,2-dione (CID 12614357) is 3-ethoxy-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-methylcyclobut-3-ene-1,2-dione is CCOc1c(C)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is RBXCIONWCYPOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-3-10-7-4(2)5(8)6(7)9/h3H2,1-2H3.
What are the key properties of 3-ethoxy-4-methylcyclobut-3-ene-1,2-dione?
3-ethoxy-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 140.14 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 12614357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).