1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone

C12H16O4 — CID 13168923

IUPAC1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone
SMILESCCOCc1oc(C)c(C(C)=O)c1C(C)=O
InChIInChI=1S/C12H16O4/c1-5-15-6-10-12(8(3)14)11(7(2)13)9(4)16-10/h5-6H2,1-4H3
InChIKeyIVOOYTWMGVOBAD-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.53
Rot. Bonds5

About 1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone

1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone (PubChem CID 13168923) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone
PubChem CID13168923
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone
SMILESCCOCc1oc(C)c(C(C)=O)c1C(C)=O
InChIInChI=1S/C12H16O4/c1-5-15-6-10-12(8(3)14)11(7(2)13)9(4)16-10/h5-6H2,1-4H3
InChIKeyIVOOYTWMGVOBAD-UHFFFAOYSA-N
XLogP2.53
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone (CID 13168923) is 1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone is CCOCc1oc(C)c(C(C)=O)c1C(C)=O.
What is the InChIKey of 1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone?
The InChIKey is IVOOYTWMGVOBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-15-6-10-12(8(3)14)11(7(2)13)9(4)16-10/h5-6H2,1-4H3.
What are the key properties of 1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone?
1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone has a molecular weight of 224.26 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-5-(ethoxymethyl)-2-methylfuran-3-yl]ethanone is sourced from PubChem (CID 13168923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).