ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate

C15H16O4 — CID 86665340

IUPACethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
SMILESC=C(C)c1ccc(C(O)=CC(=O)C(=O)OCC)cc1
InChIInChI=1S/C15H16O4/c1-4-19-15(18)14(17)9-13(16)12-7-5-11(6-8-12)10(2)3/h5-9,16H,2,4H2,1,3H3
InChIKeyMUOCGLFGWAVAPU-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.75
Rot. Bonds5

About ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate

ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate (PubChem CID 86665340) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
PubChem CID86665340
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nameethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
SMILESC=C(C)c1ccc(C(O)=CC(=O)C(=O)OCC)cc1
InChIInChI=1S/C15H16O4/c1-4-19-15(18)14(17)9-13(16)12-7-5-11(6-8-12)10(2)3/h5-9,16H,2,4H2,1,3H3
InChIKeyMUOCGLFGWAVAPU-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl 4-(3-fluoro-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153344
ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 86632809
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 13143849
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76738963
ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
CID 98155886
(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
CID 20834174
ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate
CID 7329842

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate?
The IUPAC name of ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate (CID 86665340) is ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate is C=C(C)c1ccc(C(O)=CC(=O)C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate?
The InChIKey is MUOCGLFGWAVAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-4-19-15(18)14(17)9-13(16)12-7-5-11(6-8-12)10(2)3/h5-9,16H,2,4H2,1,3H3.
What are the key properties of ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate?
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate has a molecular weight of 260.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate is sourced from PubChem (CID 86665340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).