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

C11H14O3 — CID 54671484

IUPAC2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one
SMILESCC(=O)CC1OC2=C(CCCC2)C1=O
InChIInChI=1S/C11H14O3/c1-7(12)6-10-11(13)8-4-2-3-5-9(8)14-10/h10H,2-6H2,1H3
InChIKeyOUBXKSPBWUWPPE-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.76
Rot. Bonds2

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

2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one (PubChem CID 54671484) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one.

Molecular Properties

Compound Name2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one
PubChem CID54671484
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one
SMILESCC(=O)CC1OC2=C(CCCC2)C1=O
InChIInChI=1S/C11H14O3/c1-7(12)6-10-11(13)8-4-2-3-5-9(8)14-10/h10H,2-6H2,1H3
InChIKeyOUBXKSPBWUWPPE-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-(2-oxopropyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 11458221
methyl 2-[(2R)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate
CID 96581521
1-[(2E)-2-ethylidenecyclohexyl]propan-2-one
CID 15472619
(8S)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadecane-2,5,10,13-tetrone
CID 177497235
butan-2-one;cycloheptanone
CID 174930229
1-(1,3-dioxan-2-yl)propan-2-one
CID 12688984
6-hydroxy-2-(1-hydroxy-6-oxoheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 162894370
(3E,8S,11E,16S)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
CID 11101249
1-[1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propan-2-one
CID 79549097
1-(oxiran-2-yl)propan-2-one
CID 15110788
2-acetylcycloheptane-1,3-dione
CID 15535129
2-(2-oxopropyl)-4-phenyloxolan-3-one
CID 102037665

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one?
The IUPAC name of 2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one (CID 54671484) is 2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one.
What is the SMILES notation for 2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one?
The canonical SMILES for 2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one is CC(=O)CC1OC2=C(CCCC2)C1=O.
What is the InChIKey of 2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one?
The InChIKey is OUBXKSPBWUWPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(12)6-10-11(13)8-4-2-3-5-9(8)14-10/h10H,2-6H2,1H3.
What are the key properties of 2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-one?
2-(2-oxopropyl)-4,5,6,7-tetrahydro-1-benzofuran-3-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)-4,5,6,7-tetrahydro-1-benzofuran-3-one is sourced from PubChem (CID 54671484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).