3-acetyloxane-2,4-dione

C7H8O4 — CID 11768807

IUPAC3-acetyloxane-2,4-dione
SMILESCC(=O)C1C(=O)CCOC1=O
InChIInChI=1S/C7H8O4/c1-4(8)6-5(9)2-3-11-7(6)10/h6H,2-3H2,1H3
InChIKeyDTZQXKHVHISMQA-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.29
Rot. Bonds1

About 3-acetyloxane-2,4-dione

3-acetyloxane-2,4-dione (PubChem CID 11768807) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-acetyloxane-2,4-dione.

Molecular Properties

Compound Name3-acetyloxane-2,4-dione
PubChem CID11768807
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3-acetyloxane-2,4-dione
SMILESCC(=O)C1C(=O)CCOC1=O
InChIInChI=1S/C7H8O4/c1-4(8)6-5(9)2-3-11-7(6)10/h6H,2-3H2,1H3
InChIKeyDTZQXKHVHISMQA-UHFFFAOYSA-N
XLogP-0.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.29
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 3-acetyloxane-2,4-dione?
The IUPAC name of 3-acetyloxane-2,4-dione (CID 11768807) is 3-acetyloxane-2,4-dione.
What is the SMILES notation for 3-acetyloxane-2,4-dione?
The canonical SMILES for 3-acetyloxane-2,4-dione is CC(=O)C1C(=O)CCOC1=O.
What is the InChIKey of 3-acetyloxane-2,4-dione?
The InChIKey is DTZQXKHVHISMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-4(8)6-5(9)2-3-11-7(6)10/h6H,2-3H2,1H3.
What are the key properties of 3-acetyloxane-2,4-dione?
3-acetyloxane-2,4-dione has a molecular weight of 156.14 g/mol, XLogP of -0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxane-2,4-dione is sourced from PubChem (CID 11768807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).