acetyl 2,5-dioxooxolane-3-carboxylate

C7H6O6 — CID 130182023

IUPACacetyl 2,5-dioxooxolane-3-carboxylate
SMILESCC(=O)OC(=O)C1CC(=O)OC1=O
InChIInChI=1S/C7H6O6/c1-3(8)12-6(10)4-2-5(9)13-7(4)11/h4H,2H2,1H3
InChIKeyBQAIIFQKKOEMNJ-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.83
Rot. Bonds1

About acetyl 2,5-dioxooxolane-3-carboxylate

acetyl 2,5-dioxooxolane-3-carboxylate (PubChem CID 130182023) has the molecular formula C7H6O6 and a molecular weight of 186.12 g/mol. Its IUPAC name is acetyl 2,5-dioxooxolane-3-carboxylate.

Molecular Properties

Compound Nameacetyl 2,5-dioxooxolane-3-carboxylate
PubChem CID130182023
Molecular FormulaC7H6O6
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Nameacetyl 2,5-dioxooxolane-3-carboxylate
SMILESCC(=O)OC(=O)C1CC(=O)OC1=O
InChIInChI=1S/C7H6O6/c1-3(8)12-6(10)4-2-5(9)13-7(4)11/h4H,2H2,1H3
InChIKeyBQAIIFQKKOEMNJ-UHFFFAOYSA-N
XLogP-0.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid
CID 87585002
3-prop-2-enoyloxolane-2,5-dione
CID 154281249
acetyl acetate;3-oct-1-enyloxolane-2,5-dione
CID 173015921
[4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate
CID 98078095
(3R)-3-hydroxyoxolane-2,5-dione
CID 118327209
3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid
CID 88814351
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548
3-[(E)-1-(furan-2-yl)prop-1-en-2-yl]oxolane-2,5-dione
CID 178197435
3-(2,5-dioxooxolan-3-yl)oxyoxolane-2,5-dione
CID 59141604
1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate
CID 88706637
3-acetyl-3,4-dihydrochromen-2-one
CID 15418519
[4-(2,6-dioxooxan-3-yl)phenyl] acetate
CID 88789731

Frequently Asked Questions

What is the IUPAC name of acetyl 2,5-dioxooxolane-3-carboxylate?
The IUPAC name of acetyl 2,5-dioxooxolane-3-carboxylate (CID 130182023) is acetyl 2,5-dioxooxolane-3-carboxylate.
What is the SMILES notation for acetyl 2,5-dioxooxolane-3-carboxylate?
The canonical SMILES for acetyl 2,5-dioxooxolane-3-carboxylate is CC(=O)OC(=O)C1CC(=O)OC1=O.
What is the InChIKey of acetyl 2,5-dioxooxolane-3-carboxylate?
The InChIKey is BQAIIFQKKOEMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6/c1-3(8)12-6(10)4-2-5(9)13-7(4)11/h4H,2H2,1H3.
What are the key properties of acetyl 2,5-dioxooxolane-3-carboxylate?
acetyl 2,5-dioxooxolane-3-carboxylate has a molecular weight of 186.12 g/mol, XLogP of -0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,5-dioxooxolane-3-carboxylate is sourced from PubChem (CID 130182023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).