3-acetyloxane-2,4,6-trione

C7H6O5 — CID 19379709

IUPAC3-acetyloxane-2,4,6-trione
SMILESCC(=O)C1C(=O)CC(=O)OC1=O
InChIInChI=1S/C7H6O5/c1-3(8)6-4(9)2-5(10)12-7(6)11/h6H,2H2,1H3
InChIKeyULYBDHWPSNRFNP-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.77
Rot. Bonds1

About 3-acetyloxane-2,4,6-trione

3-acetyloxane-2,4,6-trione (PubChem CID 19379709) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 3-acetyloxane-2,4,6-trione.

Molecular Properties

Compound Name3-acetyloxane-2,4,6-trione
PubChem CID19379709
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name3-acetyloxane-2,4,6-trione
SMILESCC(=O)C1C(=O)CC(=O)OC1=O
InChIInChI=1S/C7H6O5/c1-3(8)6-4(9)2-5(10)12-7(6)11/h6H,2H2,1H3
InChIKeyULYBDHWPSNRFNP-UHFFFAOYSA-N
XLogP-0.77
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-acetyloxane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyl-4-methylidenecyclopentane-1,3-dione
CID 45085917
2-acetylcycloheptane-1,3-dione
CID 15535129
2,2,4-triacetylcyclohexane-1,3,5-trione
CID 174916587
3-acetyl-4-methyl-3H-furan-2-one
CID 3642185
(3S)-3-acetylpyrrolidine-2,4-dione
CID 906297
2-oxo-4-propan-2-ylideneoxetane-3-carboxamide
CID 57094312
acetyl 2,5-dioxooxolane-3-carboxylate
CID 130182023
3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate
CID 18638149
2-acetyl-4,4-dimethylcyclohexane-1,3-dione
CID 22648327
3-acetyl-2,4-dioxocyclopentane-1-carboxylic acid
CID 88781055
5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione
CID 159855060
[4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate
CID 98078095

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxane-2,4,6-trione?
The IUPAC name of 3-acetyloxane-2,4,6-trione (CID 19379709) is 3-acetyloxane-2,4,6-trione.
What is the SMILES notation for 3-acetyloxane-2,4,6-trione?
The canonical SMILES for 3-acetyloxane-2,4,6-trione is CC(=O)C1C(=O)CC(=O)OC1=O.
What is the InChIKey of 3-acetyloxane-2,4,6-trione?
The InChIKey is ULYBDHWPSNRFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c1-3(8)6-4(9)2-5(10)12-7(6)11/h6H,2H2,1H3.
What are the key properties of 3-acetyloxane-2,4,6-trione?
3-acetyloxane-2,4,6-trione has a molecular weight of 170.12 g/mol, XLogP of -0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxane-2,4,6-trione is sourced from PubChem (CID 19379709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).