methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate

C9H12O4 — CID 12666418

IUPACmethyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)C(C)(C)OC1=O
InChIInChI=1S/C9H12O4/c1-5-6(7(10)12-4)8(11)13-9(5,2)3/h1-4H3
InChIKeyDHLBESNKEFUTAT-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds1

About methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate

methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate (PubChem CID 12666418) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate
PubChem CID12666418
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)C(C)(C)OC1=O
InChIInChI=1S/C9H12O4/c1-5-6(7(10)12-4)8(11)13-9(5,2)3/h1-4H3
InChIKeyDHLBESNKEFUTAT-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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'}

Analyze methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate?
The IUPAC name of methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate (CID 12666418) is methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate.
What is the SMILES notation for methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate?
The canonical SMILES for methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate is COC(=O)C1=C(C)C(C)(C)OC1=O.
What is the InChIKey of methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate?
The InChIKey is DHLBESNKEFUTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-6(7(10)12-4)8(11)13-9(5,2)3/h1-4H3.
What are the key properties of methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate?
methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,5-trimethyl-2-oxofuran-3-carboxylate is sourced from PubChem (CID 12666418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).