3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione

C7H2O6 — CID 163923906

IUPAC3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione
SMILESO=C1CC(=C2C(=O)OC2=O)C(=O)O1
InChIInChI=1S/C7H2O6/c8-3-1-2(5(9)12-3)4-6(10)13-7(4)11/h1H2
InChIKeyRCUMVNIEFSUQAW-UHFFFAOYSA-N
MW182.09 g/mol
LogP-1.16
Rot. Bonds

About 3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione

3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione (PubChem CID 163923906) has the molecular formula C7H2O6 and a molecular weight of 182.09 g/mol. Its IUPAC name is 3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione
PubChem CID163923906
Molecular FormulaC7H2O6
Molecular Weight182.09 g/mol
Exact Mass181.99
IUPAC Name3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione
SMILESO=C1CC(=C2C(=O)OC2=O)C(=O)O1
InChIInChI=1S/C7H2O6/c8-3-1-2(5(9)12-3)4-6(10)13-7(4)11/h1H2
InChIKeyRCUMVNIEFSUQAW-UHFFFAOYSA-N
XLogP-1.16
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione
CID 18413762
3-(bromomethylidene)oxolane-2,5-dione
CID 54107095
palladium(2+);4,5,6,7-tetrahydro-2-benzofuran-1,3-dione;dichloride
CID 173401083
4,10-dihydro-[2]benzofuro[5,6-f][2]benzofuran-1,3,6,8-tetrone
CID 89362654
strontium;hydride;3-(2-methylpropylidene)oxolane-2,5-dione
CID 175234836
5-hydroxy-4-phenyl-3H-furan-2-one
CID 15285282
spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydroisochromene]-1',3'-dione
CID 13383449
6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione
CID 90274220
lithium;3-ethylideneoxolane-2,5-dione;hydride
CID 175434916
3-hexylideneoxolane-2,5-dione
CID 153403975
7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione
CID 163799436
1,3,7-trioxecane-4,6,8,10-tetrone
CID 58502714

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione?
The IUPAC name of 3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione (CID 163923906) is 3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione.
What is the SMILES notation for 3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione?
The canonical SMILES for 3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione is O=C1CC(=C2C(=O)OC2=O)C(=O)O1.
What is the InChIKey of 3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione?
The InChIKey is RCUMVNIEFSUQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2O6/c8-3-1-2(5(9)12-3)4-6(10)13-7(4)11/h1H2.
What are the key properties of 3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione?
3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione has a molecular weight of 182.09 g/mol, XLogP of -1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxooxetan-3-ylidene)oxolane-2,5-dione is sourced from PubChem (CID 163923906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).