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

C16H20O2 — CID 114200671

IUPAC1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one
SMILESCC(C)CC(C)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C16H20O2/c1-11(2)8-12(3)9-14(17)16-10-13-6-4-5-7-15(13)18-16/h4-7,10-12H,8-9H2,1-3H3
InChIKeyNHSJLEWWKUJXKW-UHFFFAOYSA-N
MW244.33 g/mol
LogP4.69
Rot. Bonds5

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

1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one (PubChem CID 114200671) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one
PubChem CID114200671
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one
SMILESCC(C)CC(C)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C16H20O2/c1-11(2)8-12(3)9-14(17)16-10-13-6-4-5-7-15(13)18-16/h4-7,10-12H,8-9H2,1-3H3
InChIKeyNHSJLEWWKUJXKW-UHFFFAOYSA-N
XLogP4.69
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-one
CID 115807008
3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one
CID 114737419
1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone
CID 64636555
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone
CID 107767760
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
CID 114725277
N-(1-amino-4-methylpentan-2-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119585558
1-(1-benzofuran-2-yl)-2-(methylamino)ethanone;ethane
CID 171632781
1-(1-benzofuran-2-yl)pentane-1,3-dione
CID 28896262
N-[2-(2-hydroxyethyl)-4-methylpentyl]-1-benzofuran-2-carboxamide
CID 111662507
1-(1-benzofuran-2-yl)ethanone
CID 15435
CID 171632715
CID 171632715

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one?
The IUPAC name of 1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one (CID 114200671) is 1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one?
The canonical SMILES for 1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one is CC(C)CC(C)CC(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one?
The InChIKey is NHSJLEWWKUJXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-11(2)8-12(3)9-14(17)16-10-13-6-4-5-7-15(13)18-16/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one?
1-(1-benzofuran-2-yl)-3,5-dimethylhexan-1-one has a molecular weight of 244.33 g/mol, XLogP of 4.69, 5 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-dimethylhexan-1-one is sourced from PubChem (CID 114200671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).