1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione

C30H42O3 — CID 160602992

IUPAC1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione
SMILESCC(C)(C)c1cc2c(cc1C(C)(C)C)C(=O)OC2=O.CC(C)(C)c1ccccc1C(C)(C)C
InChIInChI=1S/C16H20O3.C14H22/c1-15(2,3)11-7-9-10(14(18)19-13(9)17)8-12(11)16(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6/h7-8H,1-6H3;7-10H,1-6H3
InChIKeyRENGAONYZAIFHT-UHFFFAOYSA-N
MW450.66 g/mol
LogP7.87
Rot. Bonds

About 1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione

1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione (PubChem CID 160602992) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is 1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione
PubChem CID160602992
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione
SMILESCC(C)(C)c1cc2c(cc1C(C)(C)C)C(=O)OC2=O.CC(C)(C)c1ccccc1C(C)(C)C
InChIInChI=1S/C16H20O3.C14H22/c1-15(2,3)11-7-9-10(14(18)19-13(9)17)8-12(11)16(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6/h7-8H,1-6H3;7-10H,1-6H3
InChIKeyRENGAONYZAIFHT-UHFFFAOYSA-N
XLogP7.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 57.87
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

4-tert-butyl-2-benzofuran-1,3-dione
CID 54013272
2,3-ditert-butyltetraphenylene
CID 166497085
CID 175472927
CID 175472927
2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione
CID 157494991
tris(1,2-ditert-butylbenzene);methanol
CID 175055057
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
1-tert-butyl-2-[2-(2-tert-butylphenyl)propan-2-yl]benzene
CID 101326641
phenanthro[9,10-f][2]benzofuran-10,12-dione
CID 15267806
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
2,3-ditert-butylnaphthalene
CID 14173307

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione?
The IUPAC name of 1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione (CID 160602992) is 1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione?
The canonical SMILES for 1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione is CC(C)(C)c1cc2c(cc1C(C)(C)C)C(=O)OC2=O.CC(C)(C)c1ccccc1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione?
The InChIKey is RENGAONYZAIFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3.C14H22/c1-15(2,3)11-7-9-10(14(18)19-13(9)17)8-12(11)16(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6/h7-8H,1-6H3;7-10H,1-6H3.
What are the key properties of 1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione?
1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione has a molecular weight of 450.66 g/mol, XLogP of 7.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylbenzene;5,6-ditert-butyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 160602992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).