3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione

C13H14O6 — CID 88853354

IUPAC3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione
SMILESCCOc1c(C(C(C)=O)(C(C)=O)C(C)=O)c(=O)c1=O
InChIInChI=1S/C13H14O6/c1-5-19-12-9(10(17)11(12)18)13(6(2)14,7(3)15)8(4)16/h5H2,1-4H3
InChIKeyLZYSEOGKVGNTCU-UHFFFAOYSA-N
MW266.25 g/mol
LogP-0.31
Rot. Bonds6

About 3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione

3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione (PubChem CID 88853354) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione.

Molecular Properties

Compound Name3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione
PubChem CID88853354
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione
SMILESCCOc1c(C(C(C)=O)(C(C)=O)C(C)=O)c(=O)c1=O
InChIInChI=1S/C13H14O6/c1-5-19-12-9(10(17)11(12)18)13(6(2)14,7(3)15)8(4)16/h5H2,1-4H3
InChIKeyLZYSEOGKVGNTCU-UHFFFAOYSA-N
XLogP-0.31
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione?
The IUPAC name of 3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione (CID 88853354) is 3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione.
What is the SMILES notation for 3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione?
The canonical SMILES for 3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione is CCOc1c(C(C(C)=O)(C(C)=O)C(C)=O)c(=O)c1=O.
What is the InChIKey of 3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione?
The InChIKey is LZYSEOGKVGNTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-5-19-12-9(10(17)11(12)18)13(6(2)14,7(3)15)8(4)16/h5H2,1-4H3.
What are the key properties of 3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione?
3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione has a molecular weight of 266.25 g/mol, XLogP of -0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-(2-ethoxy-3,4-dioxocyclobuten-1-yl)pentane-2,4-dione is sourced from PubChem (CID 88853354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).