2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione

C11H12O3 — CID 10976327

IUPAC2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione
SMILESCC1=C(C)C2=C(CC(C)O2)C(=O)C1=O
InChIInChI=1S/C11H12O3/c1-5-4-8-10(13)9(12)6(2)7(3)11(8)14-5/h5H,4H2,1-3H3
InChIKeyJTUOHNPLWQKCHP-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.54
Rot. Bonds

About 2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione

2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione (PubChem CID 10976327) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione.

Molecular Properties

Compound Name2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione
PubChem CID10976327
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione
SMILESCC1=C(C)C2=C(CC(C)O2)C(=O)C1=O
InChIInChI=1S/C11H12O3/c1-5-4-8-10(13)9(12)6(2)7(3)11(8)14-5/h5H,4H2,1-3H3
InChIKeyJTUOHNPLWQKCHP-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione?
The IUPAC name of 2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione (CID 10976327) is 2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione.
What is the SMILES notation for 2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione?
The canonical SMILES for 2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione is CC1=C(C)C2=C(CC(C)O2)C(=O)C1=O.
What is the InChIKey of 2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione?
The InChIKey is JTUOHNPLWQKCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-5-4-8-10(13)9(12)6(2)7(3)11(8)14-5/h5H,4H2,1-3H3.
What are the key properties of 2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione?
2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione has a molecular weight of 192.21 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethyl-2,3-dihydro-1-benzofuran-4,5-dione is sourced from PubChem (CID 10976327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).