methyl 5,5-dimethyl-2-oxofuran-3-carboxylate

C8H10O4 — CID 11052068

IUPACmethyl 5,5-dimethyl-2-oxofuran-3-carboxylate
SMILESCOC(=O)C1=CC(C)(C)OC1=O
InChIInChI=1S/C8H10O4/c1-8(2)4-5(6(9)11-3)7(10)12-8/h4H,1-3H3
InChIKeyBYINWEJDDSJTKB-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds1

About methyl 5,5-dimethyl-2-oxofuran-3-carboxylate

methyl 5,5-dimethyl-2-oxofuran-3-carboxylate (PubChem CID 11052068) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 5,5-dimethyl-2-oxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-2-oxofuran-3-carboxylate
PubChem CID11052068
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 5,5-dimethyl-2-oxofuran-3-carboxylate
SMILESCOC(=O)C1=CC(C)(C)OC1=O
InChIInChI=1S/C8H10O4/c1-8(2)4-5(6(9)11-3)7(10)12-8/h4H,1-3H3
InChIKeyBYINWEJDDSJTKB-UHFFFAOYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-(2-methylpropylidene)malonate
CID 348767
Trimethyl trans-Aconitate
CID 6429511
Diethyl 2-(3-methylbutylidene)propanedioate
CID 232492
Ethyl 5,5-dimethyl-2-oxo-2,5-dihydrofuran-3-carboxylate
CID 339158
Propanedioic acid, (2-methylpropylidene)-, dimethyl ester
CID 578969
Methyl 2,2-dimethyl-2,5-dihydrofuran-3-carboxylate
CID 125424313
Dimethyl 2-butan-2-ylidenepropanedioate
CID 792856
Dimethyl 2-butylidenepropanedioate
CID 2192491
Diethyl hexylidenepropanedioate
CID 348770
Diethyl 2-propylidenemalonate
CID 572515
Methyl 4,5,5-trimethyl-2-oxo-2,5-dihydro-3-furancarboxylate
CID 12666418
Ethyl 4,5,5-trimethyl-2-oxo-2,5-dihydrofuran-3-carboxylate
CID 12261377

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-2-oxofuran-3-carboxylate?
The IUPAC name of methyl 5,5-dimethyl-2-oxofuran-3-carboxylate (CID 11052068) is methyl 5,5-dimethyl-2-oxofuran-3-carboxylate.
What is the SMILES notation for methyl 5,5-dimethyl-2-oxofuran-3-carboxylate?
The canonical SMILES for methyl 5,5-dimethyl-2-oxofuran-3-carboxylate is COC(=O)C1=CC(C)(C)OC1=O.
What is the InChIKey of methyl 5,5-dimethyl-2-oxofuran-3-carboxylate?
The InChIKey is BYINWEJDDSJTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-8(2)4-5(6(9)11-3)7(10)12-8/h4H,1-3H3.
What are the key properties of methyl 5,5-dimethyl-2-oxofuran-3-carboxylate?
methyl 5,5-dimethyl-2-oxofuran-3-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-2-oxofuran-3-carboxylate is sourced from PubChem (CID 11052068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).