6-(3,3-dimethylbutoxy)-1-benzofuran-3-one

C14H18O3 — CID 55025234

IUPAC6-(3,3-dimethylbutoxy)-1-benzofuran-3-one
SMILESCC(C)(C)CCOc1ccc2c(c1)OCC2=O
InChIInChI=1S/C14H18O3/c1-14(2,3)6-7-16-10-4-5-11-12(15)9-17-13(11)8-10/h4-5,8H,6-7,9H2,1-3H3
InChIKeyHWXUQSHKAILHMR-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.08
Rot. Bonds3

About 6-(3,3-dimethylbutoxy)-1-benzofuran-3-one

6-(3,3-dimethylbutoxy)-1-benzofuran-3-one (PubChem CID 55025234) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 6-(3,3-dimethylbutoxy)-1-benzofuran-3-one.

Molecular Properties

Compound Name6-(3,3-dimethylbutoxy)-1-benzofuran-3-one
PubChem CID55025234
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name6-(3,3-dimethylbutoxy)-1-benzofuran-3-one
SMILESCC(C)(C)CCOc1ccc2c(c1)OCC2=O
InChIInChI=1S/C14H18O3/c1-14(2,3)6-7-16-10-4-5-11-12(15)9-17-13(11)8-10/h4-5,8H,6-7,9H2,1-3H3
InChIKeyHWXUQSHKAILHMR-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-propoxyethoxy)-1-benzofuran-3-one
CID 106452922
6-pent-3-ynoxy-1-benzofuran-3-one
CID 104807818
3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid
CID 16776711
6-(5-oxohexoxy)-1-benzofuran-3-one
CID 62033271
6-[2-(2,2,2-trifluoroethoxy)ethoxy]-1-benzofuran-3-one
CID 63097111
6-methoxy-1-benzofuran-3-one
CID 585368
ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate
CID 43516984
6-[2-(1,3-dioxan-2-yl)ethoxy]-1-benzofuran-3-one
CID 66474358
N-ethyl-3-[(3-oxo-1-benzofuran-6-yl)oxy]propanamide
CID 63094835
2-[(3-oxo-1-benzofuran-6-yl)oxy]acetamide
CID 60772542
6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate
CID 153397326
6-[(4-ethylphenyl)methoxy]-1-benzofuran-3-one
CID 63097467

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutoxy)-1-benzofuran-3-one?
The IUPAC name of 6-(3,3-dimethylbutoxy)-1-benzofuran-3-one (CID 55025234) is 6-(3,3-dimethylbutoxy)-1-benzofuran-3-one.
What is the SMILES notation for 6-(3,3-dimethylbutoxy)-1-benzofuran-3-one?
The canonical SMILES for 6-(3,3-dimethylbutoxy)-1-benzofuran-3-one is CC(C)(C)CCOc1ccc2c(c1)OCC2=O.
What is the InChIKey of 6-(3,3-dimethylbutoxy)-1-benzofuran-3-one?
The InChIKey is HWXUQSHKAILHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,3)6-7-16-10-4-5-11-12(15)9-17-13(11)8-10/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 6-(3,3-dimethylbutoxy)-1-benzofuran-3-one?
6-(3,3-dimethylbutoxy)-1-benzofuran-3-one has a molecular weight of 234.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutoxy)-1-benzofuran-3-one is sourced from PubChem (CID 55025234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).