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

C12H14O3 — CID 10954716

IUPAC2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione
SMILESCC1=C(C)C(=O)C2=C(CC(C)(C)O2)C1=O
InChIInChI=1S/C12H14O3/c1-6-7(2)10(14)11-8(9(6)13)5-12(3,4)15-11/h5H2,1-4H3
InChIKeyFVPLLKMLUWLWNV-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.93
Rot. Bonds

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

2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione (PubChem CID 10954716) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione.

Molecular Properties

Compound Name2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione
PubChem CID10954716
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione
SMILESCC1=C(C)C(=O)C2=C(CC(C)(C)O2)C1=O
InChIInChI=1S/C12H14O3/c1-6-7(2)10(14)11-8(9(6)13)5-12(3,4)15-11/h5H2,1-4H3
InChIKeyFVPLLKMLUWLWNV-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-4-methylidene-3H-benzo[g][1]benzofuran-5-one
CID 89284189
3,6,6-trimethyl-1,3-oxazinane-2,4-dione
CID 143011935
6-hydroxy-2,2,6,7,8-pentamethyl-3,4-dihydrochromen-5-one
CID 5248477
2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione
CID 11471164
2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one
CID 10490928
5-ethylsulfonyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran
CID 69097885
2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
CID 3081993
2,2,7-trimethyl-5,6-dihydro-3H-1-benzofuran
CID 143607654
7,8,16,17,25,26,34,35-octamethyl-3,12,21,30-tetramethylidenepentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(32),5(10),7,14(19),16,23(28),25,34-octaene-6,9,15,18,24,27,33,36-octone
CID 101066716
7,8,16,17-tetramethyl-3,12-dimethylidenetricyclo[12.4.0.05,10]octadeca-1(14),5(10),7,16-tetraene-6,9,15,18-tetrone
CID 101066714
3,3,6-trimethyl-4H-isochromen-1-one
CID 10867139
2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione
CID 157237199

Frequently Asked Questions

What is the IUPAC name of 2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione?
The IUPAC name of 2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione (CID 10954716) is 2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione.
What is the SMILES notation for 2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione?
The canonical SMILES for 2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione is CC1=C(C)C(=O)C2=C(CC(C)(C)O2)C1=O.
What is the InChIKey of 2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione?
The InChIKey is FVPLLKMLUWLWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-6-7(2)10(14)11-8(9(6)13)5-12(3,4)15-11/h5H2,1-4H3.
What are the key properties of 2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione?
2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione has a molecular weight of 206.24 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione is sourced from PubChem (CID 10954716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).