3-acetyl-4-methoxy-5,5-dimethylfuran-2-one

C9H12O4 — CID 13032271

IUPAC3-acetyl-4-methoxy-5,5-dimethylfuran-2-one
SMILESCOC1=C(C(C)=O)C(=O)OC1(C)C
InChIInChI=1S/C9H12O4/c1-5(10)6-7(12-4)9(2,3)13-8(6)11/h1-4H3
InChIKeySAGIQUSGVQOZPZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds2

About 3-acetyl-4-methoxy-5,5-dimethylfuran-2-one

3-acetyl-4-methoxy-5,5-dimethylfuran-2-one (PubChem CID 13032271) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-acetyl-4-methoxy-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name3-acetyl-4-methoxy-5,5-dimethylfuran-2-one
PubChem CID13032271
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-acetyl-4-methoxy-5,5-dimethylfuran-2-one
SMILESCOC1=C(C(C)=O)C(=O)OC1(C)C
InChIInChI=1S/C9H12O4/c1-5(10)6-7(12-4)9(2,3)13-8(6)11/h1-4H3
InChIKeySAGIQUSGVQOZPZ-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
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
2(5H)-Furanone, 3-acetyl-4,5,5-trimethyl-
CID 919809
diethyl (Z)-2,3-diacetylbut-2-enedioate
CID 12514308
2-Acetyltetronic acid
CID 54689134
ethyl (E)-2-acetyl-3-hydroxybut-2-enoate
CID 54712655
3-Acetyl-5-(methoxymethyl)-4,5-dimethylfuran-2-one
CID 15358233
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
CID 102352154
3-Carbethoxy-4-ethoxy-3-hepten-2-one
CID 129806250
3-Acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one
CID 134907793
3-Acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one
CID 134975814
dimethyl (E)-2,3-diacetylbut-2-enedioate
CID 102379262

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methoxy-5,5-dimethylfuran-2-one?
The IUPAC name of 3-acetyl-4-methoxy-5,5-dimethylfuran-2-one (CID 13032271) is 3-acetyl-4-methoxy-5,5-dimethylfuran-2-one.
What is the SMILES notation for 3-acetyl-4-methoxy-5,5-dimethylfuran-2-one?
The canonical SMILES for 3-acetyl-4-methoxy-5,5-dimethylfuran-2-one is COC1=C(C(C)=O)C(=O)OC1(C)C.
What is the InChIKey of 3-acetyl-4-methoxy-5,5-dimethylfuran-2-one?
The InChIKey is SAGIQUSGVQOZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5(10)6-7(12-4)9(2,3)13-8(6)11/h1-4H3.
What are the key properties of 3-acetyl-4-methoxy-5,5-dimethylfuran-2-one?
3-acetyl-4-methoxy-5,5-dimethylfuran-2-one has a molecular weight of 184.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-methoxy-5,5-dimethylfuran-2-one is sourced from PubChem (CID 13032271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).