9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione

C16H16O4 — CID 118727360

IUPAC9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione
SMILESCOc1cccc2c1C1=C(C(=O)C2=O)C(C)(C)C(C)O1
InChIInChI=1S/C16H16O4/c1-8-16(2,3)12-14(18)13(17)9-6-5-7-10(19-4)11(9)15(12)20-8/h5-8H,1-4H3
InChIKeyBJWTWNKKVWBIKG-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.62
Rot. Bonds1

About 9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione

9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 118727360) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione
PubChem CID118727360
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione
SMILESCOc1cccc2c1C1=C(C(=O)C2=O)C(C)(C)C(C)O1
InChIInChI=1S/C16H16O4/c1-8-16(2,3)12-14(18)13(17)9-6-5-7-10(19-4)11(9)15(12)20-8/h5-8H,1-4H3
InChIKeyBJWTWNKKVWBIKG-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione (CID 118727360) is 9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione is COc1cccc2c1C1=C(C(=O)C2=O)C(C)(C)C(C)O1.
What is the InChIKey of 9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is BJWTWNKKVWBIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-8-16(2,3)12-14(18)13(17)9-6-5-7-10(19-4)11(9)15(12)20-8/h5-8H,1-4H3.
What are the key properties of 9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione?
9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 272.30 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 118727360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).