2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C11H14O3 — CID 71415658

IUPAC2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCCC(=O)C1CC2=C(CCCC2=O)O1
InChIInChI=1S/C11H14O3/c1-2-8(12)11-6-7-9(13)4-3-5-10(7)14-11/h11H,2-6H2,1H3
InChIKeyMOSVZLLBGOJDJV-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.76
Rot. Bonds2

About 2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 71415658) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID71415658
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCCC(=O)C1CC2=C(CCCC2=O)O1
InChIInChI=1S/C11H14O3/c1-2-8(12)11-6-7-9(13)4-3-5-10(7)14-11/h11H,2-6H2,1H3
InChIKeyMOSVZLLBGOJDJV-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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Frequently Asked Questions

What is the IUPAC name of 2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 71415658) is 2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CCC(=O)C1CC2=C(CCCC2=O)O1.
What is the InChIKey of 2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is MOSVZLLBGOJDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-8(12)11-6-7-9(13)4-3-5-10(7)14-11/h11H,2-6H2,1H3.
What are the key properties of 2-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
2-propanoyl-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-propanoyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 71415658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).