2-benzofuran-1,3-dione;ethane;propane

C13H18O3 — CID 91608967

IUPAC2-benzofuran-1,3-dione;ethane;propane
SMILESCC.CCC.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C3H8.C2H6/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-2;1-2/h1-4H;3H2,1-2H3;1-2H3
InChIKeyATPHGUMTUYIAHM-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.44
Rot. Bonds

About 2-benzofuran-1,3-dione;ethane;propane

2-benzofuran-1,3-dione;ethane;propane (PubChem CID 91608967) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;ethane;propane.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;ethane;propane
PubChem CID91608967
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-benzofuran-1,3-dione;ethane;propane
SMILESCC.CCC.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C3H8.C2H6/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-2;1-2/h1-4H;3H2,1-2H3;1-2H3
InChIKeyATPHGUMTUYIAHM-UHFFFAOYSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
2-benzofuran-1,3-dione;ethane;methane;propane
CID 159420512
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
azane;2-benzofuran-1,3-dione;butane
CID 173276940
2-benzofuran-1,3-dione;ethane;molecular iodine
CID 160781594
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
bis(2-benzofuran-1,3-dione);ethoxyethane
CID 87972928
2-benzofuran-1,3-dione;ethanamine;trifluoroborane
CID 159616392
2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 167655999
tris(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;indene-1,3-dione;propane
CID 162211162

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;ethane;propane?
The IUPAC name of 2-benzofuran-1,3-dione;ethane;propane (CID 91608967) is 2-benzofuran-1,3-dione;ethane;propane.
What is the SMILES notation for 2-benzofuran-1,3-dione;ethane;propane?
The canonical SMILES for 2-benzofuran-1,3-dione;ethane;propane is CC.CCC.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;ethane;propane?
The InChIKey is ATPHGUMTUYIAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.C3H8.C2H6/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-2;1-2/h1-4H;3H2,1-2H3;1-2H3.
What are the key properties of 2-benzofuran-1,3-dione;ethane;propane?
2-benzofuran-1,3-dione;ethane;propane has a molecular weight of 222.28 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;ethane;propane is sourced from PubChem (CID 91608967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).