2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione

C17H16O3 — CID 11471164

IUPAC2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione
SMILESCC(C)=CC1(C)CC2=C(O1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16O3/c1-10(2)8-17(3)9-13-14(18)11-6-4-5-7-12(11)15(19)16(13)20-17/h4-8H,9H2,1-3H3
InChIKeyGHUGFQGYORVKHU-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.46
Rot. Bonds1

About 2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione

2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione (PubChem CID 11471164) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione
PubChem CID11471164
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione
SMILESCC(C)=CC1(C)CC2=C(O1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16O3/c1-10(2)8-17(3)9-13-14(18)11-6-4-5-7-12(11)15(19)16(13)20-17/h4-8H,9H2,1-3H3
InChIKeyGHUGFQGYORVKHU-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione (CID 11471164) is 2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione is CC(C)=CC1(C)CC2=C(O1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione?
The InChIKey is GHUGFQGYORVKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-10(2)8-17(3)9-13-14(18)11-6-4-5-7-12(11)15(19)16(13)20-17/h4-8H,9H2,1-3H3.
What are the key properties of 2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione?
2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione has a molecular weight of 268.31 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 11471164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).