ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane

C13H20O4 — CID 142374192

IUPACethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane
SMILESCC.CCC.O=C1OC(OO)c2ccccc21
InChIInChI=1S/C8H6O4.C3H8.C2H6/c9-7-5-3-1-2-4-6(5)8(11-7)12-10;1-3-2;1-2/h1-4,8,10H;3H2,1-2H3;1-2H3
InChIKeyLVOOIBLVAFBYJV-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.79
Rot. Bonds1

About ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane

ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane (PubChem CID 142374192) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane.

Molecular Properties

Compound Nameethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane
PubChem CID142374192
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane
SMILESCC.CCC.O=C1OC(OO)c2ccccc21
InChIInChI=1S/C8H6O4.C3H8.C2H6/c9-7-5-3-1-2-4-6(5)8(11-7)12-10;1-3-2;1-2/h1-4,8,10H;3H2,1-2H3;1-2H3
InChIKeyLVOOIBLVAFBYJV-UHFFFAOYSA-N
XLogP3.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpropoxy)-3H-2-benzofuran-1-one
CID 11367744
(3-oxo-1H-2-benzofuran-1-yl) heptanoate
CID 10753938
(3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate
CID 149298623
3-but-1-en-2-yl-3H-2-benzofuran-1-one
CID 57033471
3-(4-methylphenoxy)-3H-2-benzofuran-1-one
CID 10538000
3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one
CID 159754527
3-(1-hydroxypentyl)-3H-2-benzofuran-1-one
CID 11063962
1-ethyl-3-(3-oxo-1H-2-benzofuran-1-yl)urea
CID 121216854
3-(2-chlorophenoxy)-3H-2-benzofuran-1-one
CID 10848954
3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
CID 90910202
3-(3-methylbutyl)-3H-2-benzofuran-1-one
CID 18348252
3-[(1-ethyl-3,3-dimethylpiperidin-2-yl)methoxy]-3H-2-benzofuran-1-one
CID 175769786

Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane?
The IUPAC name of ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane (CID 142374192) is ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane.
What is the SMILES notation for ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane?
The canonical SMILES for ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane is CC.CCC.O=C1OC(OO)c2ccccc21.
What is the InChIKey of ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane?
The InChIKey is LVOOIBLVAFBYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C3H8.C2H6/c9-7-5-3-1-2-4-6(5)8(11-7)12-10;1-3-2;1-2/h1-4,8,10H;3H2,1-2H3;1-2H3.
What are the key properties of ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane?
ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane has a molecular weight of 240.30 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane is sourced from PubChem (CID 142374192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).