3-acetyl-6-ethoxyoxane-2,4-dione

C9H12O5 — CID 91691394

IUPAC3-acetyl-6-ethoxyoxane-2,4-dione
SMILESCCOC1CC(=O)C(C(C)=O)C(=O)O1
InChIInChI=1S/C9H12O5/c1-3-13-7-4-6(11)8(5(2)10)9(12)14-7/h7-8H,3-4H2,1-2H3
InChIKeyHCNHDWKSCFVPBY-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.07
Rot. Bonds3

About 3-acetyl-6-ethoxyoxane-2,4-dione

3-acetyl-6-ethoxyoxane-2,4-dione (PubChem CID 91691394) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-acetyl-6-ethoxyoxane-2,4-dione.

Molecular Properties

Compound Name3-acetyl-6-ethoxyoxane-2,4-dione
PubChem CID91691394
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name3-acetyl-6-ethoxyoxane-2,4-dione
SMILESCCOC1CC(=O)C(C(C)=O)C(=O)O1
InChIInChI=1S/C9H12O5/c1-3-13-7-4-6(11)8(5(2)10)9(12)14-7/h7-8H,3-4H2,1-2H3
InChIKeyHCNHDWKSCFVPBY-UHFFFAOYSA-N
XLogP0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-acetyl-6-ethoxyoxane-2,4-dione?
The IUPAC name of 3-acetyl-6-ethoxyoxane-2,4-dione (CID 91691394) is 3-acetyl-6-ethoxyoxane-2,4-dione.
What is the SMILES notation for 3-acetyl-6-ethoxyoxane-2,4-dione?
The canonical SMILES for 3-acetyl-6-ethoxyoxane-2,4-dione is CCOC1CC(=O)C(C(C)=O)C(=O)O1.
What is the InChIKey of 3-acetyl-6-ethoxyoxane-2,4-dione?
The InChIKey is HCNHDWKSCFVPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-13-7-4-6(11)8(5(2)10)9(12)14-7/h7-8H,3-4H2,1-2H3.
What are the key properties of 3-acetyl-6-ethoxyoxane-2,4-dione?
3-acetyl-6-ethoxyoxane-2,4-dione has a molecular weight of 200.19 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-ethoxyoxane-2,4-dione is sourced from PubChem (CID 91691394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).