ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate

C14H16O4 — CID 13143849

IUPACethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cc(C)ccc1C
InChIInChI=1S/C14H16O4/c1-4-18-14(17)13(16)8-12(15)11-7-9(2)5-6-10(11)3/h5-8,15H,4H2,1-3H3/b12-8-
InChIKeyRHQWEWXIEWAVKL-WQLSENKSSA-N
MW248.28 g/mol
LogP2.33
Rot. Bonds4

About ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 13143849) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID13143849
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cc(C)ccc1C
InChIInChI=1S/C14H16O4/c1-4-18-14(17)13(16)8-12(15)11-7-9(2)5-6-10(11)3/h5-8,15H,4H2,1-3H3/b12-8-
InChIKeyRHQWEWXIEWAVKL-WQLSENKSSA-N
XLogP2.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.33
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 (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
CID 98075217
ethyl (2Z)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
CID 98364617
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153299
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
CID 28665298
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
CID 86665340
ethyl 4-(3-fluoro-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153344
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76738963
ethyl (E)-4-ethoxy-2-oxopent-3-enoate
CID 6385113

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 13143849) is ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cc(C)ccc1C.
What is the InChIKey of ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is RHQWEWXIEWAVKL-WQLSENKSSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-18-14(17)13(16)8-12(15)11-7-9(2)5-6-10(11)3/h5-8,15H,4H2,1-3H3/b12-8-.
What are the key properties of ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 13143849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).