1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one

C14H16O2 — CID 114725277

IUPAC1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C14H16O2/c1-14(2,3)9-11(15)13-8-10-6-4-5-7-12(10)16-13/h4-8H,9H2,1-3H3
InChIKeyRQYKPWYJVOKTCD-UHFFFAOYSA-N
MW216.28 g/mol
LogP4.05
Rot. Bonds2

About 1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one

1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one (PubChem CID 114725277) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
PubChem CID114725277
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C14H16O2/c1-14(2,3)9-11(15)13-8-10-6-4-5-7-12(10)16-13/h4-8H,9H2,1-3H3
InChIKeyRQYKPWYJVOKTCD-UHFFFAOYSA-N
XLogP4.05
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one
CID 114737419
1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one
CID 115807008
1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 13148492
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
1-(1-benzofuran-2-yl)pentane-1,3-dione
CID 28896262
1-(1-benzofuran-2-yl)-2-(methylamino)ethanone;ethane
CID 171632781
1-(1-benzofuran-2-yl)ethanone
CID 15435
1-(1-benzofuran-2-yl)-3-(methylamino)propan-1-one
CID 114736388
1-(1-benzofuran-2-yl)-2-ethoxyethanone
CID 43799572
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
N-tert-butyl-1-benzofuran-2-carboxamide
CID 737735
1-(1-benzofuran-2-yl)-2-ethylsulfinylethanone
CID 64639066

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one (CID 114725277) is 1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one?
The InChIKey is RQYKPWYJVOKTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-14(2,3)9-11(15)13-8-10-6-4-5-7-12(10)16-13/h4-8H,9H2,1-3H3.
What are the key properties of 1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one?
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one has a molecular weight of 216.28 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 114725277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).