8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane

C26H40O3 — CID 144814039

IUPAC8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane
SMILESCC.CC.CCCCC.Cc1cc2c(c3cc(C(C)(C)C)ccc13)C(=O)OC2=O
InChIInChI=1S/C17H16O3.C5H12.2C2H6/c1-9-7-13-14(16(19)20-15(13)18)12-8-10(17(2,3)4)5-6-11(9)12;1-3-5-4-2;2*1-2/h5-8H,1-4H3;3-5H2,1-2H3;2*1-2H3
InChIKeyTWEVCMBXLVSKLK-UHFFFAOYSA-N
MW400.60 g/mol
LogP8.01
Rot. Bonds2

About 8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane

8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane (PubChem CID 144814039) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane.

Molecular Properties

Compound Name8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane
PubChem CID144814039
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane
SMILESCC.CC.CCCCC.Cc1cc2c(c3cc(C(C)(C)C)ccc13)C(=O)OC2=O
InChIInChI=1S/C17H16O3.C5H12.2C2H6/c1-9-7-13-14(16(19)20-15(13)18)12-8-10(17(2,3)4)5-6-11(9)12;1-3-5-4-2;2*1-2/h5-8H,1-4H3;3-5H2,1-2H3;2*1-2H3
InChIKeyTWEVCMBXLVSKLK-UHFFFAOYSA-N
XLogP8.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 58.01
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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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane?
The IUPAC name of 8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane (CID 144814039) is 8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane.
What is the SMILES notation for 8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane?
The canonical SMILES for 8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane is CC.CC.CCCCC.Cc1cc2c(c3cc(C(C)(C)C)ccc13)C(=O)OC2=O.
What is the InChIKey of 8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane?
The InChIKey is TWEVCMBXLVSKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3.C5H12.2C2H6/c1-9-7-13-14(16(19)20-15(13)18)12-8-10(17(2,3)4)5-6-11(9)12;1-3-5-4-2;2*1-2/h5-8H,1-4H3;3-5H2,1-2H3;2*1-2H3.
What are the key properties of 8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane?
8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane has a molecular weight of 400.60 g/mol, XLogP of 8.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-5-methylbenzo[e][2]benzofuran-1,3-dione;ethane;pentane is sourced from PubChem (CID 144814039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).