1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one

C17H22O2 — CID 115807008

IUPAC1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1cc2ccccc2o1)CC(C)(C)C
InChIInChI=1S/C17H22O2/c1-12(11-17(2,3)4)9-14(18)16-10-13-7-5-6-8-15(13)19-16/h5-8,10,12H,9,11H2,1-4H3
InChIKeyDVXKPXYGZVWNTG-UHFFFAOYSA-N
MW258.36 g/mol
LogP5.08
Rot. Bonds4

About 1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one

1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one (PubChem CID 115807008) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one
PubChem CID115807008
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1cc2ccccc2o1)CC(C)(C)C
InChIInChI=1S/C17H22O2/c1-12(11-17(2,3)4)9-14(18)16-10-13-7-5-6-8-15(13)19-16/h5-8,10,12H,9,11H2,1-4H3
InChIKeyDVXKPXYGZVWNTG-UHFFFAOYSA-N
XLogP5.08
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.36
LogP ≤ 55.08
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-dimethylhexan-1-one
CID 114200671
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
CID 114725277
1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-ol
CID 115836093
1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone
CID 64636555
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)-2-(2-methylbutylsulfonyl)ethanone
CID 107767760
3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808081
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one (CID 115807008) is 1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one is CC(CC(=O)c1cc2ccccc2o1)CC(C)(C)C.
What is the InChIKey of 1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one?
The InChIKey is DVXKPXYGZVWNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-12(11-17(2,3)4)9-14(18)16-10-13-7-5-6-8-15(13)19-16/h5-8,10,12H,9,11H2,1-4H3.
What are the key properties of 1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one?
1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one has a molecular weight of 258.36 g/mol, XLogP of 5.08, 4 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)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 115807008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).