1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone

C12H14O3 — CID 121003381

IUPAC1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
SMILESCC(=O)c1ccc(O)c2c1OC(C)(C)C2
InChIInChI=1S/C12H14O3/c1-7(13)8-4-5-10(14)9-6-12(2,3)15-11(8)9/h4-5,14H,6H2,1-3H3
InChIKeyXJOSNHFEMWVXCS-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.31
Rot. Bonds1

About 1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone

1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone (PubChem CID 121003381) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
PubChem CID121003381
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
SMILESCC(=O)c1ccc(O)c2c1OC(C)(C)C2
InChIInChI=1S/C12H14O3/c1-7(13)8-4-5-10(14)9-6-12(2,3)15-11(8)9/h4-5,14H,6H2,1-3H3
InChIKeyXJOSNHFEMWVXCS-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,4-trimethyl-3H-1-benzofuran-7-carboxamide
CID 4528993
4-bromo-2,2-dimethyl-3H-1-benzofuran-7-ol
CID 67968906
2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid
CID 19783289
7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
CID 23296063
1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
CID 58294043
2,2-dimethyl-4-(2-methylprop-2-enoxy)-3H-1-benzofuran-7-ol
CID 163210386
1-(7-hydroxy-2,2,8-trimethyl-3,4-dihydrochromen-6-yl)ethanone
CID 12529749
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid
CID 146627332
4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 117097205
2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
CID 117097034
ethane;2,2,4,7-tetramethyl-3H-1-benzofuran
CID 177194510
2,2-dimethyl-3H-1-benzofuran-4-carboxamide
CID 86668248

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone (CID 121003381) is 1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone is CC(=O)c1ccc(O)c2c1OC(C)(C)C2.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone?
The InChIKey is XJOSNHFEMWVXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7(13)8-4-5-10(14)9-6-12(2,3)15-11(8)9/h4-5,14H,6H2,1-3H3.
What are the key properties of 1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone?
1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone has a molecular weight of 206.24 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone is sourced from PubChem (CID 121003381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).