3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione

C12H14O4 — CID 14977321

IUPAC3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(C2CCCCC2=O)c(=O)c1=O
InChIInChI=1S/C12H14O4/c1-2-16-12-9(10(14)11(12)15)7-5-3-4-6-8(7)13/h7H,2-6H2,1H3
InChIKeyHLILTBWHLWIFDK-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.91
Rot. Bonds3

About 3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione

3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione (PubChem CID 14977321) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione
PubChem CID14977321
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(C2CCCCC2=O)c(=O)c1=O
InChIInChI=1S/C12H14O4/c1-2-16-12-9(10(14)11(12)15)7-5-3-4-6-8(7)13/h7H,2-6H2,1H3
InChIKeyHLILTBWHLWIFDK-UHFFFAOYSA-N
XLogP0.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione (CID 14977321) is 3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione is CCOc1c(C2CCCCC2=O)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione?
The InChIKey is HLILTBWHLWIFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-16-12-9(10(14)11(12)15)7-5-3-4-6-8(7)13/h7H,2-6H2,1H3.
What are the key properties of 3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione?
3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione has a molecular weight of 222.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(2-oxocyclohexyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 14977321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).