1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one

C16H22O2 — CID 115814156

IUPAC1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1cccc2c1OCC2
InChIInChI=1S/C16H22O2/c1-3-5-7-12(4-2)15(17)14-9-6-8-13-10-11-18-16(13)14/h6,8-9,12H,3-5,7,10-11H2,1-2H3
InChIKeyCWSHGVKNJOUXBT-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.02
Rot. Bonds6

About 1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one

1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one (PubChem CID 115814156) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one
PubChem CID115814156
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1cccc2c1OCC2
InChIInChI=1S/C16H22O2/c1-3-5-7-12(4-2)15(17)14-9-6-8-13-10-11-18-16(13)14/h6,8-9,12H,3-5,7,10-11H2,1-2H3
InChIKeyCWSHGVKNJOUXBT-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dihydro-1-benzofuran-7-yl)-2-methylpentan-1-one
CID 115814227
1-(2,3-dihydro-1-benzofuran-7-yl)-2-methylbutan-1-one
CID 114744106
1-(2,3-dihydro-1-benzofuran-7-yl)-3-(ethylamino)-2-methylpropan-1-one
CID 114747839
1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
1-(2,3-dichlorophenyl)-2-ethylhexan-1-one
CID 114970417
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
1-(2,3-dihydro-1-benzofuran-7-yl)-2-(ethylamino)ethanone
CID 114747824
1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylsulfanylethanone
CID 114744136
1-(2,3-dihydro-1-benzofuran-7-yl)-3-propoxypropan-1-one
CID 105135051
2-(azetidin-3-yl)-1-(2,3-dihydro-1-benzofuran-7-yl)propan-1-one
CID 114748121
2-chloro-1-(2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 25002538
1-(2,3-dihydro-1-benzofuran-7-yl)-2-(methylamino)ethanone
CID 96750554

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one (CID 115814156) is 1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one is CCCCC(CC)C(=O)c1cccc2c1OCC2.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one?
The InChIKey is CWSHGVKNJOUXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-5-7-12(4-2)15(17)14-9-6-8-13-10-11-18-16(13)14/h6,8-9,12H,3-5,7,10-11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one?
1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one has a molecular weight of 246.35 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one is sourced from PubChem (CID 115814156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).