3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one

C11H16O4 — CID 134907793

IUPAC3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one
SMILESCCOCC1(C)OC(=O)C(C(C)=O)=C1C
InChIInChI=1S/C11H16O4/c1-5-14-6-11(4)7(2)9(8(3)12)10(13)15-11/h5-6H2,1-4H3
InChIKeyZTNVHLDRDRMKPR-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.24
Rot. Bonds4

About 3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one

3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one (PubChem CID 134907793) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one.

Molecular Properties

Compound Name3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one
PubChem CID134907793
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one
SMILESCCOCC1(C)OC(=O)C(C(C)=O)=C1C
InChIInChI=1S/C11H16O4/c1-5-14-6-11(4)7(2)9(8(3)12)10(13)15-11/h5-6H2,1-4H3
InChIKeyZTNVHLDRDRMKPR-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-Acetyl-3-ethoxy-but-2-enoic acid ethyl ester
CID 5355184
Methyl 5-(methoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate
CID 2817236
Ethyl 4,5,5-trimethyl-2-oxo-2,5-dihydrofuran-3-carboxylate
CID 12261377
2(5H)-Furanone, 3-acetyl-4,5,5-trimethyl-
CID 919809
3-Acetyl-4-methylfuran-2(5H)-one
CID 59420207
Ethyl 2-acetyl-3-methylbut-2-enoate
CID 643174
diethyl (Z)-2,3-diacetylbut-2-enedioate
CID 12514308
3-Acetyl-5-(methoxymethyl)-4,5-dimethylfuran-2-one
CID 15358233
Methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate
CID 134907668
3-Acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one
CID 134975814
Methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate
CID 134976088
Ditert-butyl 2-(4,4-dimethyl-2-oxooxolan-3-ylidene)propanedioate
CID 328483

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one?
The IUPAC name of 3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one (CID 134907793) is 3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one.
What is the SMILES notation for 3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one?
The canonical SMILES for 3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one is CCOCC1(C)OC(=O)C(C(C)=O)=C1C.
What is the InChIKey of 3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one?
The InChIKey is ZTNVHLDRDRMKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-14-6-11(4)7(2)9(8(3)12)10(13)15-11/h5-6H2,1-4H3.
What are the key properties of 3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one?
3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one has a molecular weight of 212.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one is sourced from PubChem (CID 134907793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).