1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone

C9H12O3 — CID 45086451

IUPAC1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone
SMILESCC(=O)C1=C(C)OC(C(C)=O)C1
InChIInChI=1S/C9H12O3/c1-5(10)8-4-9(6(2)11)12-7(8)3/h9H,4H2,1-3H3
InChIKeyIYHLXXVFGKFPAD-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds2

About 1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone

1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone (PubChem CID 45086451) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone
PubChem CID45086451
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone
SMILESCC(=O)C1=C(C)OC(C(C)=O)C1
InChIInChI=1S/C9H12O3/c1-5(10)8-4-9(6(2)11)12-7(8)3/h9H,4H2,1-3H3
InChIKeyIYHLXXVFGKFPAD-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone?
The IUPAC name of 1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone (CID 45086451) is 1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone is CC(=O)C1=C(C)OC(C(C)=O)C1.
What is the InChIKey of 1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone?
The InChIKey is IYHLXXVFGKFPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5(10)8-4-9(6(2)11)12-7(8)3/h9H,4H2,1-3H3.
What are the key properties of 1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone?
1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone has a molecular weight of 168.19 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-5-methyl-2,3-dihydrofuran-2-yl)ethanone is sourced from PubChem (CID 45086451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).