methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate

C10H12O4 — CID 79679462

IUPACmethyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(C)oc1C
InChIInChI=1S/C10H12O4/c1-6-4-8(7(2)14-6)9(11)5-10(12)13-3/h4H,5H2,1-3H3
InChIKeyJGYRNOKGPXYAGS-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.64
Rot. Bonds3

About methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate

methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate (PubChem CID 79679462) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate
PubChem CID79679462
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(C)oc1C
InChIInChI=1S/C10H12O4/c1-6-4-8(7(2)14-6)9(11)5-10(12)13-3/h4H,5H2,1-3H3
InChIKeyJGYRNOKGPXYAGS-UHFFFAOYSA-N
XLogP1.64
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-2,5-dimethylfuran-3-carboxamide
CID 60716938
1-(2,5-dimethylfuran-3-yl)-2-(methylamino)ethanone
CID 96737699
1-(2,5-dimethylfuran-3-yl)-3-phenylpropane-1,3-dione
CID 43321269
N'-(2-methoxyacetyl)-2,5-dimethylfuran-3-carbohydrazide
CID 47102396
methyl 2-[(2,5-dimethylfuran-3-carbonyl)-propan-2-ylamino]acetate
CID 54942114
1-(2,5-dimethylfuran-3-yl)-2-(2,6-dimethylphenyl)ethanone
CID 115792625
methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate
CID 54697431
1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 82967731
1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 43321253
1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione
CID 43321283
N-[2-[methoxy(methyl)amino]-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
CID 47301051
2-(5-bromo-2-methoxyphenyl)-1-(2,5-dimethylfuran-3-yl)ethanone
CID 114964598

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate (CID 79679462) is methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate is COC(=O)CC(=O)c1cc(C)oc1C.
What is the InChIKey of methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate?
The InChIKey is JGYRNOKGPXYAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-6-4-8(7(2)14-6)9(11)5-10(12)13-3/h4H,5H2,1-3H3.
What are the key properties of methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate?
methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate has a molecular weight of 196.20 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate is sourced from PubChem (CID 79679462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).