2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione

C14H20O3 — CID 90993214

IUPAC2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione
SMILESCC1(C)CC2=C(O1)C(C)(C)C(=O)C(C)(C)C2=O
InChIInChI=1S/C14H20O3/c1-12(2)7-8-9(15)13(3,4)11(16)14(5,6)10(8)17-12/h7H2,1-6H3
InChIKeyJOXDTKBBPPGKAL-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.64
Rot. Bonds

About 2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione

2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione (PubChem CID 90993214) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione.

Molecular Properties

Compound Name2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione
PubChem CID90993214
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione
SMILESCC1(C)CC2=C(O1)C(C)(C)C(=O)C(C)(C)C2=O
InChIInChI=1S/C14H20O3/c1-12(2)7-8-9(15)13(3,4)11(16)14(5,6)10(8)17-12/h7H2,1-6H3
InChIKeyJOXDTKBBPPGKAL-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.64
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 2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione?
The IUPAC name of 2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione (CID 90993214) is 2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione.
What is the SMILES notation for 2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione?
The canonical SMILES for 2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione is CC1(C)CC2=C(O1)C(C)(C)C(=O)C(C)(C)C2=O.
What is the InChIKey of 2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione?
The InChIKey is JOXDTKBBPPGKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-12(2)7-8-9(15)13(3,4)11(16)14(5,6)10(8)17-12/h7H2,1-6H3.
What are the key properties of 2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione?
2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione has a molecular weight of 236.31 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5,7,7-hexamethyl-3H-1-benzofuran-4,6-dione is sourced from PubChem (CID 90993214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).