6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one

C14H16O3 — CID 10728269

IUPAC6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one
SMILESCC(=O)C(C)(C)C1OC(=O)c2cc(C)ccc21
InChIInChI=1S/C14H16O3/c1-8-5-6-10-11(7-8)13(16)17-12(10)14(3,4)9(2)15/h5-7,12H,1-4H3
InChIKeyHPCOKDQLXKAOLN-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.82
Rot. Bonds2

About 6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one

6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one (PubChem CID 10728269) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one
PubChem CID10728269
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one
SMILESCC(=O)C(C)(C)C1OC(=O)c2cc(C)ccc21
InChIInChI=1S/C14H16O3/c1-8-5-6-10-11(7-8)13(16)17-12(10)14(3,4)9(2)15/h5-7,12H,1-4H3
InChIKeyHPCOKDQLXKAOLN-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one?
The IUPAC name of 6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one (CID 10728269) is 6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for 6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one is CC(=O)C(C)(C)C1OC(=O)c2cc(C)ccc21.
What is the InChIKey of 6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one?
The InChIKey is HPCOKDQLXKAOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-8-5-6-10-11(7-8)13(16)17-12(10)14(3,4)9(2)15/h5-7,12H,1-4H3.
What are the key properties of 6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one?
6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one has a molecular weight of 232.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 10728269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).