methyl (E)-4,5-dioxo-5-phenylpent-2-enoate

C12H10O4 — CID 166068266

IUPACmethyl (E)-4,5-dioxo-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C/C(=O)C(=O)c1ccccc1
InChIInChI=1S/C12H10O4/c1-16-11(14)8-7-10(13)12(15)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKeyXHTMHNAAMGQIJY-BQYQJAHWSA-N
MW218.21 g/mol
LogP1.17
Rot. Bonds4

About methyl (E)-4,5-dioxo-5-phenylpent-2-enoate

methyl (E)-4,5-dioxo-5-phenylpent-2-enoate (PubChem CID 166068266) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl (E)-4,5-dioxo-5-phenylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,5-dioxo-5-phenylpent-2-enoate
PubChem CID166068266
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Namemethyl (E)-4,5-dioxo-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C/C(=O)C(=O)c1ccccc1
InChIInChI=1S/C12H10O4/c1-16-11(14)8-7-10(13)12(15)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKeyXHTMHNAAMGQIJY-BQYQJAHWSA-N
XLogP1.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709
methyl (2Z)-5,5-diphenylpenta-2,4-dienoate
CID 92534378
methyl (E,4Z)-4-phenyl-4-(phenylhydrazinylidene)but-2-enoate
CID 6076546
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
methyl (E)-3-phenylbut-2-enoate
CID 5354835
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
methyl (E)-4-[methyl(phenyl)hydrazinylidene]-4-phenylbut-2-enoate
CID 5356889
4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate
CID 123909137
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
methyl 3-phenoxyprop-2-enoate
CID 74041310
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,5-dioxo-5-phenylpent-2-enoate?
The IUPAC name of methyl (E)-4,5-dioxo-5-phenylpent-2-enoate (CID 166068266) is methyl (E)-4,5-dioxo-5-phenylpent-2-enoate.
What is the SMILES notation for methyl (E)-4,5-dioxo-5-phenylpent-2-enoate?
The canonical SMILES for methyl (E)-4,5-dioxo-5-phenylpent-2-enoate is COC(=O)/C=C/C(=O)C(=O)c1ccccc1.
What is the InChIKey of methyl (E)-4,5-dioxo-5-phenylpent-2-enoate?
The InChIKey is XHTMHNAAMGQIJY-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H10O4/c1-16-11(14)8-7-10(13)12(15)9-5-3-2-4-6-9/h2-8H,1H3/b8-7+.
What are the key properties of methyl (E)-4,5-dioxo-5-phenylpent-2-enoate?
methyl (E)-4,5-dioxo-5-phenylpent-2-enoate has a molecular weight of 218.21 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,5-dioxo-5-phenylpent-2-enoate is sourced from PubChem (CID 166068266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).