methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate

C11H16O5 — CID 134976088

IUPACmethyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate
SMILESCCOCC1(C)OC(=O)C(C(=O)OC)=C1C
InChIInChI=1S/C11H16O5/c1-5-15-6-11(3)7(2)8(9(12)14-4)10(13)16-11/h5-6H2,1-4H3
InChIKeyJNZKVNMNGSCASI-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.83
Rot. Bonds4

About methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate

methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate (PubChem CID 134976088) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate
PubChem CID134976088
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate
SMILESCCOCC1(C)OC(=O)C(C(=O)OC)=C1C
InChIInChI=1S/C11H16O5/c1-5-15-6-11(3)7(2)8(9(12)14-4)10(13)16-11/h5-6H2,1-4H3
InChIKeyJNZKVNMNGSCASI-UHFFFAOYSA-N
XLogP0.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate?
The IUPAC name of methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate (CID 134976088) is methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate.
What is the SMILES notation for methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate?
The canonical SMILES for methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate is CCOCC1(C)OC(=O)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate?
The InChIKey is JNZKVNMNGSCASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-15-6-11(3)7(2)8(9(12)14-4)10(13)16-11/h5-6H2,1-4H3.
What are the key properties of methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate?
methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate is sourced from PubChem (CID 134976088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).