ethyl 2-methyl-4,5-dioxofuran-3-carboxylate

C8H8O5 — CID 116851671

IUPACethyl 2-methyl-4,5-dioxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(=O)C1=O
InChIInChI=1S/C8H8O5/c1-3-12-7(10)5-4(2)13-8(11)6(5)9/h3H2,1-2H3
InChIKeyGKVYSUKBNSRORP-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.05
Rot. Bonds2

About ethyl 2-methyl-4,5-dioxofuran-3-carboxylate

ethyl 2-methyl-4,5-dioxofuran-3-carboxylate (PubChem CID 116851671) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is ethyl 2-methyl-4,5-dioxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4,5-dioxofuran-3-carboxylate
PubChem CID116851671
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Nameethyl 2-methyl-4,5-dioxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(=O)C1=O
InChIInChI=1S/C8H8O5/c1-3-12-7(10)5-4(2)13-8(11)6(5)9/h3H2,1-2H3
InChIKeyGKVYSUKBNSRORP-UHFFFAOYSA-N
XLogP-0.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4,5-dioxofuran-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4,5-dioxofuran-3-carboxylate (CID 116851671) is ethyl 2-methyl-4,5-dioxofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4,5-dioxofuran-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4,5-dioxofuran-3-carboxylate is CCOC(=O)C1=C(C)OC(=O)C1=O.
What is the InChIKey of ethyl 2-methyl-4,5-dioxofuran-3-carboxylate?
The InChIKey is GKVYSUKBNSRORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-3-12-7(10)5-4(2)13-8(11)6(5)9/h3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4,5-dioxofuran-3-carboxylate?
ethyl 2-methyl-4,5-dioxofuran-3-carboxylate has a molecular weight of 184.15 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4,5-dioxofuran-3-carboxylate is sourced from PubChem (CID 116851671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).