2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C11H14O3 — CID 11458221

IUPAC2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC(=O)CC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C11H14O3/c1-7(12)5-8-6-9-10(13)3-2-4-11(9)14-8/h8H,2-6H2,1H3
InChIKeyGYTPYIGEGQGDGR-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.76
Rot. Bonds2

About 2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 11458221) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID11458221
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC(=O)CC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C11H14O3/c1-7(12)5-8-6-9-10(13)3-2-4-11(9)14-8/h8H,2-6H2,1H3
InChIKeyGYTPYIGEGQGDGR-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,4,5,6,7-Hexahydro-1-benzofuran-4-one
CID 15618900
4(2H)-Benzofuranone, 3,5,6,7-tetrahydro-2-(iodomethyl)-
CID 12028093
1-(5-Butyl-2-methyl-4,5-dihydrofuran-3-yl)ethan-1-one
CID 12815036
6,7-dihydrobenzofuran-3,4(2H,5H)-dione
CID 908930
2-Butyl-3-propan-2-yloxycyclopent-2-en-1-one
CID 11241022
2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one
CID 12933200
(4-Oxo-2,3,4,5,6,7-hexahydro-benzofuran-2-yl)-acetic acid ethyl ester
CID 21859266
2-(2-cyclohexyl-2-oxoethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 101224910
3-Methyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 129712660
2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 132536555
7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 11008523
2-Methyl-2,3,5,6,7,8-hexahydro-4H-1-benzopyran-4-one
CID 13328664

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 11458221) is 2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CC(=O)CC1CC2=C(CCCC2=O)O1.
What is the InChIKey of 2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is GYTPYIGEGQGDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(12)5-8-6-9-10(13)3-2-4-11(9)14-8/h8H,2-6H2,1H3.
What are the key properties of 2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 194.23 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 11458221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).