methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate

C15H16O6 — CID 54724656

IUPACmethyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate
SMILESCCOC(=O)/C(C(C)=O)=C(/O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C15H16O6/c1-4-21-15(19)12(9(2)16)13(17)10-6-5-7-11(8-10)14(18)20-3/h5-8,17H,4H2,1-3H3/b13-12+
InChIKeyLWROWZWKJZEAKV-OUKQBFOZSA-N
MW292.29 g/mol
LogP1.89
Rot. Bonds5

About methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate

methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate (PubChem CID 54724656) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate
PubChem CID54724656
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Namemethyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate
SMILESCCOC(=O)/C(C(C)=O)=C(/O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C15H16O6/c1-4-21-15(19)12(9(2)16)13(17)10-6-5-7-11(8-10)14(18)20-3/h5-8,17H,4H2,1-3H3/b13-12+
InChIKeyLWROWZWKJZEAKV-OUKQBFOZSA-N
XLogP1.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate?
The IUPAC name of methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate (CID 54724656) is methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate.
What is the SMILES notation for methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate?
The canonical SMILES for methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate is CCOC(=O)/C(C(C)=O)=C(/O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate?
The InChIKey is LWROWZWKJZEAKV-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H16O6/c1-4-21-15(19)12(9(2)16)13(17)10-6-5-7-11(8-10)14(18)20-3/h5-8,17H,4H2,1-3H3/b13-12+.
What are the key properties of methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate?
methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate has a molecular weight of 292.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate is sourced from PubChem (CID 54724656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).