methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate

C13H20O5 — CID 101117299

IUPACmethyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate
SMILESCCOC1CC(=O)C(C(=O)OC)=C(C(C)(C)C)O1
InChIInChI=1S/C13H20O5/c1-6-17-9-7-8(14)10(12(15)16-5)11(18-9)13(2,3)4/h9H,6-7H2,1-5H3
InChIKeyWGQURGOWPUZHOM-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.81
Rot. Bonds3

About methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate

methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate (PubChem CID 101117299) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate
PubChem CID101117299
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate
SMILESCCOC1CC(=O)C(C(=O)OC)=C(C(C)(C)C)O1
InChIInChI=1S/C13H20O5/c1-6-17-9-7-8(14)10(12(15)16-5)11(18-9)13(2,3)4/h9H,6-7H2,1-5H3
InChIKeyWGQURGOWPUZHOM-UHFFFAOYSA-N
XLogP1.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.81
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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Related Compounds

Dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
CID 957562
Mls000737884
CID 222209
6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-4H-1,3-dioxin-4-one
CID 11834637
ethyl 4-ethoxy-2-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865297
ethyl 4-ethoxy-2-propoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865299
ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865302
ethyl 6-(difluoromethyl)-4-ethoxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865303
ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865306
ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865307
ethyl 6-(difluoromethyl)-4-ethoxy-2-propoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865308
Tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 12038446
Ethyl 6-methyl-4-oxo-2,3-dihydropyran-5-carboxylate
CID 12291204

Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate?
The IUPAC name of methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate (CID 101117299) is methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate is CCOC1CC(=O)C(C(=O)OC)=C(C(C)(C)C)O1.
What is the InChIKey of methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate?
The InChIKey is WGQURGOWPUZHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-17-9-7-8(14)10(12(15)16-5)11(18-9)13(2,3)4/h9H,6-7H2,1-5H3.
What are the key properties of methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate?
methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate is sourced from PubChem (CID 101117299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).