ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate

C16H20O5 — CID 177403527

IUPACethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate
SMILESC=CCC1=C(OCC(C)C=C)C(=O)O/C1=C/C(=O)OCC
InChIInChI=1S/C16H20O5/c1-5-8-12-13(9-14(17)19-7-3)21-16(18)15(12)20-10-11(4)6-2/h5-6,9,11H,1-2,7-8,10H2,3-4H3/b13-9+
InChIKeyYXIKJNNNXYWHHK-UKTHLTGXSA-N
MW292.33 g/mol
LogP2.66
Rot. Bonds8

About ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate

ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate (PubChem CID 177403527) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate
PubChem CID177403527
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nameethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate
SMILESC=CCC1=C(OCC(C)C=C)C(=O)O/C1=C/C(=O)OCC
InChIInChI=1S/C16H20O5/c1-5-8-12-13(9-14(17)19-7-3)21-16(18)15(12)20-10-11(4)6-2/h5-6,9,11H,1-2,7-8,10H2,3-4H3/b13-9+
InChIKeyYXIKJNNNXYWHHK-UKTHLTGXSA-N
XLogP2.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate (CID 177403527) is ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate is C=CCC1=C(OCC(C)C=C)C(=O)O/C1=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate?
The InChIKey is YXIKJNNNXYWHHK-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H20O5/c1-5-8-12-13(9-14(17)19-7-3)21-16(18)15(12)20-10-11(4)6-2/h5-6,9,11H,1-2,7-8,10H2,3-4H3/b13-9+.
What are the key properties of ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate?
ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate has a molecular weight of 292.33 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[4-(2-methylbut-3-enoxy)-5-oxo-3-prop-2-enylfuran-2-ylidene]acetate is sourced from PubChem (CID 177403527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).