5,5-diacetyloxane-2,3,4-trione

C9H8O6 — CID 21320344

IUPAC5,5-diacetyloxane-2,3,4-trione
SMILESCC(=O)C1(C(C)=O)COC(=O)C(=O)C1=O
InChIInChI=1S/C9H8O6/c1-4(10)9(5(2)11)3-15-8(14)6(12)7(9)13/h3H2,1-2H3
InChIKeyPCGBPQRCSLZXPC-UHFFFAOYSA-N
MW212.16 g/mol
LogP-1.15
Rot. Bonds2

About 5,5-diacetyloxane-2,3,4-trione

5,5-diacetyloxane-2,3,4-trione (PubChem CID 21320344) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 5,5-diacetyloxane-2,3,4-trione.

Molecular Properties

Compound Name5,5-diacetyloxane-2,3,4-trione
PubChem CID21320344
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name5,5-diacetyloxane-2,3,4-trione
SMILESCC(=O)C1(C(C)=O)COC(=O)C(=O)C1=O
InChIInChI=1S/C9H8O6/c1-4(10)9(5(2)11)3-15-8(14)6(12)7(9)13/h3H2,1-2H3
InChIKeyPCGBPQRCSLZXPC-UHFFFAOYSA-N
XLogP-1.15
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-oxo-3-(2-oxopropyl)butanedioate
CID 260100
(3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one
CID 11138070
Ethyl 2,2,4,4-tetramethyl-3,5-dioxohexanoate
CID 11218435
Ethyl 2-oxo-2-(2-oxotetrahydro-2H-pyran-3-yl)acetate
CID 13257892
Methyl 4-methoxy-2-acetonyl-2-methylacetoacetate
CID 19871657
Ethyl 4-ethyl-4-methyl-2,3-dioxohexanoate
CID 54059575
5,6-Diacetyloxane-2,3,4-trione
CID 57140263
Methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxane5-yl)butanoate
CID 58365459
3,3-Diacetyl-hexanedioic acid diethyl ester
CID 58784962
Ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate
CID 59238369
Ethyl 2-oxo-2-(4-oxotetrahydro-2H-pyran-3-yl)acetate
CID 59333783
3-(4-Methyl-tetrahydro-pyran-4-yl)-3-oxo-propionic acid ethyl ester
CID 59777267

Frequently Asked Questions

What is the IUPAC name of 5,5-diacetyloxane-2,3,4-trione?
The IUPAC name of 5,5-diacetyloxane-2,3,4-trione (CID 21320344) is 5,5-diacetyloxane-2,3,4-trione.
What is the SMILES notation for 5,5-diacetyloxane-2,3,4-trione?
The canonical SMILES for 5,5-diacetyloxane-2,3,4-trione is CC(=O)C1(C(C)=O)COC(=O)C(=O)C1=O.
What is the InChIKey of 5,5-diacetyloxane-2,3,4-trione?
The InChIKey is PCGBPQRCSLZXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c1-4(10)9(5(2)11)3-15-8(14)6(12)7(9)13/h3H2,1-2H3.
What are the key properties of 5,5-diacetyloxane-2,3,4-trione?
5,5-diacetyloxane-2,3,4-trione has a molecular weight of 212.16 g/mol, XLogP of -1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diacetyloxane-2,3,4-trione is sourced from PubChem (CID 21320344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).