4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid

C16H20O4 — CID 107293372

IUPAC4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1ccc2c(c1)C(C)(C)CO2)C(=O)O
InChIInChI=1S/C16H20O4/c1-15(2,14(18)19)8-12(17)10-5-6-13-11(7-10)16(3,4)9-20-13/h5-7H,8-9H2,1-4H3,(H,18,19)
InChIKeyAVVNJEMLXJEJDK-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.04
Rot. Bonds4

About 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 107293372) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID107293372
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1ccc2c(c1)C(C)(C)CO2)C(=O)O
InChIInChI=1S/C16H20O4/c1-15(2,14(18)19)8-12(17)10-5-6-13-11(7-10)16(3,4)9-20-13/h5-7H,8-9H2,1-4H3,(H,18,19)
InChIKeyAVVNJEMLXJEJDK-UHFFFAOYSA-N
XLogP3.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one
CID 107293352
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one
CID 107293346
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
CID 107293835
(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293324
cyclooctyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293291
(3S)-3-cyano-3-methyl-2H-1-benzofuran-5-carboxylic acid
CID 156819223
(3-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293240
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanone
CID 107293306
(3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107294587
(3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone
CID 164629598
(5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293289

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 107293372) is 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)c1ccc2c(c1)C(C)(C)CO2)C(=O)O.
What is the InChIKey of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is AVVNJEMLXJEJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-15(2,14(18)19)8-12(17)10-5-6-13-11(7-10)16(3,4)9-20-13/h5-7H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 107293372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).