tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate

C13H18O5 — CID 10729602

IUPACtert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate
SMILESCCOC1=C(C)C(=O)O/C1=C/C(=O)OC(C)(C)C
InChIInChI=1S/C13H18O5/c1-6-16-11-8(2)12(15)17-9(11)7-10(14)18-13(3,4)5/h7H,6H2,1-5H3/b9-7+
InChIKeyYBTMEVIVQBLTQS-VQHVLOKHSA-N
MW254.28 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate

tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate (PubChem CID 10729602) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate
PubChem CID10729602
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nametert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate
SMILESCCOC1=C(C)C(=O)O/C1=C/C(=O)OC(C)(C)C
InChIInChI=1S/C13H18O5/c1-6-16-11-8(2)12(15)17-9(11)7-10(14)18-13(3,4)5/h7H,6H2,1-5H3/b9-7+
InChIKeyYBTMEVIVQBLTQS-VQHVLOKHSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Methoxy-5-[1-methoxy-meth-(z)-ylidene]-5h-furan-2-one
CID 5387000
Sudiupjztjljro-utcjrwhesa-
CID 10606975
ethyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate
CID 11480829
methyl (2E)-2-(4-methyl-5-oxofuran-2-ylidene)acetate
CID 12242172
methyl (2Z)-2-(4-methyl-5-oxofuran-2-ylidene)acetate
CID 170027952
ethyl (2Z)-2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-5-oxofuran-2-ylidene]acetate
CID 102105540
(5Z)-4-ethoxy-5-(iodomethylidene)-3-methylfuran-2-one
CID 102166722
4-Ethoxy-5-methylidenefuran-2-one
CID 135011368
methyl (2Z)-2-(4-ethenyl-3-methoxy-5-oxofuran-2-ylidene)acetate
CID 10512621
tert-butyl (2Z)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate
CID 10610942
methyl (2Z)-2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)acetate
CID 10631804
ethyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate
CID 10846851

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate?
The IUPAC name of tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate (CID 10729602) is tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate.
What is the SMILES notation for tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate?
The canonical SMILES for tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate is CCOC1=C(C)C(=O)O/C1=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate?
The InChIKey is YBTMEVIVQBLTQS-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H18O5/c1-6-16-11-8(2)12(15)17-9(11)7-10(14)18-13(3,4)5/h7H,6H2,1-5H3/b9-7+.
What are the key properties of tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate?
tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate has a molecular weight of 254.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-(3-ethoxy-4-methyl-5-oxofuran-2-ylidene)acetate is sourced from PubChem (CID 10729602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).