1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate

C15H16O6 — CID 87707607

IUPAC1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate
SMILESCCOC(=O)/C(OCC)=C(/C(=O)OC=O)c1ccccc1
InChIInChI=1S/C15H16O6/c1-3-19-13(15(18)20-4-2)12(14(17)21-10-16)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b13-12-
InChIKeyRMUZBVRMXODZNC-SEYXRHQNSA-N
MW292.29 g/mol
LogP1.70
Rot. Bonds7

About 1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate

1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate (PubChem CID 87707607) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate
PubChem CID87707607
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate
SMILESCCOC(=O)/C(OCC)=C(/C(=O)OC=O)c1ccccc1
InChIInChI=1S/C15H16O6/c1-3-19-13(15(18)20-4-2)12(14(17)21-10-16)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b13-12-
InChIKeyRMUZBVRMXODZNC-SEYXRHQNSA-N
XLogP1.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
(E)-2-ethoxy-1,3,4-triphenylbut-2-ene-1,4-dione
CID 23651793
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
CID 154407365

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate (CID 87707607) is 1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate is CCOC(=O)/C(OCC)=C(/C(=O)OC=O)c1ccccc1.
What is the InChIKey of 1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate?
The InChIKey is RMUZBVRMXODZNC-SEYXRHQNSA-N. The full InChI is InChI=1S/C15H16O6/c1-3-19-13(15(18)20-4-2)12(14(17)21-10-16)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b13-12-.
What are the key properties of 1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate?
1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate has a molecular weight of 292.29 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-formyl (Z)-2-ethoxy-3-phenylbut-2-enedioate is sourced from PubChem (CID 87707607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).