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

C31H48O3 — CID 158385205

IUPACbenzene;2-benzofuran-1,3-dione;ethane;propane
SMILESCC.CC.CC.CC.CCC.O=C1OC(=O)c2ccccc21.c1ccccc1.c1ccccc1
InChIInChI=1S/C8H4O3.2C6H6.C3H8.4C2H6/c9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2-4-6-5-3-1;1-3-2;4*1-2/h1-4H;2*1-6H;3H2,1-2H3;4*1-2H3
InChIKeyGWHAPPZAKBBEDE-UHFFFAOYSA-N
MW468.72 g/mol
LogP9.89
Rot. Bonds

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

benzene;2-benzofuran-1,3-dione;ethane;propane (PubChem CID 158385205) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is benzene;2-benzofuran-1,3-dione;ethane;propane.

Molecular Properties

Compound Namebenzene;2-benzofuran-1,3-dione;ethane;propane
PubChem CID158385205
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Namebenzene;2-benzofuran-1,3-dione;ethane;propane
SMILESCC.CC.CC.CC.CCC.O=C1OC(=O)c2ccccc21.c1ccccc1.c1ccccc1
InChIInChI=1S/C8H4O3.2C6H6.C3H8.4C2H6/c9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2-4-6-5-3-1;1-3-2;4*1-2/h1-4H;2*1-6H;3H2,1-2H3;4*1-2H3
InChIKeyGWHAPPZAKBBEDE-UHFFFAOYSA-N
XLogP9.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 59.89
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;bis(2-benzofuran-1,3-dione);propane
CID 157076955
2-benzofuran-1,3-dione;ethane;propane
CID 91608967
2-benzofuran-1,3-dione;ethane;methane;propane
CID 159420512
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 benzene;2-benzofuran-1,3-dione;ethane;propane?
The IUPAC name of benzene;2-benzofuran-1,3-dione;ethane;propane (CID 158385205) is benzene;2-benzofuran-1,3-dione;ethane;propane.
What is the SMILES notation for benzene;2-benzofuran-1,3-dione;ethane;propane?
The canonical SMILES for benzene;2-benzofuran-1,3-dione;ethane;propane is CC.CC.CC.CC.CCC.O=C1OC(=O)c2ccccc21.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;2-benzofuran-1,3-dione;ethane;propane?
The InChIKey is GWHAPPZAKBBEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.2C6H6.C3H8.4C2H6/c9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2-4-6-5-3-1;1-3-2;4*1-2/h1-4H;2*1-6H;3H2,1-2H3;4*1-2H3.
What are the key properties of benzene;2-benzofuran-1,3-dione;ethane;propane?
benzene;2-benzofuran-1,3-dione;ethane;propane has a molecular weight of 468.72 g/mol, XLogP of 9.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-benzofuran-1,3-dione;ethane;propane is sourced from PubChem (CID 158385205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).