3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one

C14H16O3 — CID 12662065

IUPAC3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one
SMILESCC(=O)CC(C)(C)C1OC(=O)c2ccccc21
InChIInChI=1S/C14H16O3/c1-9(15)8-14(2,3)12-10-6-4-5-7-11(10)13(16)17-12/h4-7,12H,8H2,1-3H3
InChIKeyHYLPOMILOGITIP-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.90
Rot. Bonds3

About 3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one

3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one (PubChem CID 12662065) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one
PubChem CID12662065
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one
SMILESCC(=O)CC(C)(C)C1OC(=O)c2ccccc21
InChIInChI=1S/C14H16O3/c1-9(15)8-14(2,3)12-10-6-4-5-7-11(10)13(16)17-12/h4-7,12H,8H2,1-3H3
InChIKeyHYLPOMILOGITIP-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 12546977
1-methyl-3-(2-methyl-4-oxopentan-2-yl)-3H-indol-2-one
CID 12015253
3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane
CID 159182370
(3R)-3-[1,1-difluoro-2-(3-methylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 164667467
6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one
CID 10728269
N,N-dimethyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 16741594
(1R)-3-oxo-1H-2-benzofuran-1-carboxylate
CID 6946870
ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate
CID 132594570
3-but-1-en-2-yl-3H-2-benzofuran-1-one
CID 57033471
ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane
CID 142374192
3-hydroxy-3,4-dimethyl-4H-isochromen-1-one
CID 134855236
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one (CID 12662065) is 3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one is CC(=O)CC(C)(C)C1OC(=O)c2ccccc21.
What is the InChIKey of 3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one?
The InChIKey is HYLPOMILOGITIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(15)8-14(2,3)12-10-6-4-5-7-11(10)13(16)17-12/h4-7,12H,8H2,1-3H3.
What are the key properties of 3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one?
3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one has a molecular weight of 232.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-oxopentan-2-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 12662065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).