methyl 2-(furan-3-yl)-2-oxoacetate

C7H6O4 — CID 11651182

IUPACmethyl 2-(furan-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccoc1
InChIInChI=1S/C7H6O4/c1-10-7(9)6(8)5-2-3-11-4-5/h2-4H,1H3
InChIKeyBGLPYHGUJPKXQC-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.64
Rot. Bonds2

About methyl 2-(furan-3-yl)-2-oxoacetate

methyl 2-(furan-3-yl)-2-oxoacetate (PubChem CID 11651182) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is methyl 2-(furan-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(furan-3-yl)-2-oxoacetate
PubChem CID11651182
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Namemethyl 2-(furan-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccoc1
InChIInChI=1S/C7H6O4/c1-10-7(9)6(8)5-2-3-11-4-5/h2-4H,1H3
InChIKeyBGLPYHGUJPKXQC-UHFFFAOYSA-N
XLogP0.64
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-(3-Furanyl)-4-methyl-2-penten-1-one
CID 5318556
Methyl 3-methyl-2-furoate
CID 350231
Ethyl 3-(furan-3-yl)-3-oxopropanoate
CID 336409
1-(Furan-3-yl)ethan-1-one
CID 818894
Furan-2,3-dicarboxylic Acid
CID 819550
2-(Furan-3-yl)acetic acid
CID 818896
Methyl 2-methylfuran-3-carboxylate
CID 80237
Dimethyl furan-2,4-dicarboxylate
CID 592845
Methyl 5-formyl-2-methylfuran-3-carboxylate
CID 2779820
Methyl 3-formylfuran-2-carboxylate
CID 9361734
Methyl 4-formyl-5-methylfuran-2-carboxylate
CID 15503958
Methyl 2-formylfuran-3-carboxylate
CID 15818585

Frequently Asked Questions

What is the IUPAC name of methyl 2-(furan-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(furan-3-yl)-2-oxoacetate (CID 11651182) is methyl 2-(furan-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(furan-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(furan-3-yl)-2-oxoacetate is COC(=O)C(=O)c1ccoc1.
What is the InChIKey of methyl 2-(furan-3-yl)-2-oxoacetate?
The InChIKey is BGLPYHGUJPKXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-10-7(9)6(8)5-2-3-11-4-5/h2-4H,1H3.
What are the key properties of methyl 2-(furan-3-yl)-2-oxoacetate?
methyl 2-(furan-3-yl)-2-oxoacetate has a molecular weight of 154.12 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(furan-3-yl)-2-oxoacetate is sourced from PubChem (CID 11651182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).