methyl (E)-2-oxo-4-phenylbut-3-enoate

C11H10O3 — CID 5371810

IUPACmethyl (E)-2-oxo-4-phenylbut-3-enoate
SMILESCOC(=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C11H10O3/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKeyZWDYRZGSCHGREX-BQYQJAHWSA-N
MW190.20 g/mol
LogP1.44
Rot. Bonds3

About methyl (E)-2-oxo-4-phenylbut-3-enoate

methyl (E)-2-oxo-4-phenylbut-3-enoate (PubChem CID 5371810) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is methyl (E)-2-oxo-4-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-oxo-4-phenylbut-3-enoate
PubChem CID5371810
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Namemethyl (E)-2-oxo-4-phenylbut-3-enoate
SMILESCOC(=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C11H10O3/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKeyZWDYRZGSCHGREX-BQYQJAHWSA-N
XLogP1.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-oxo-4-phenylbut-3-enoate?
The IUPAC name of methyl (E)-2-oxo-4-phenylbut-3-enoate (CID 5371810) is methyl (E)-2-oxo-4-phenylbut-3-enoate.
What is the SMILES notation for methyl (E)-2-oxo-4-phenylbut-3-enoate?
The canonical SMILES for methyl (E)-2-oxo-4-phenylbut-3-enoate is COC(=O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl (E)-2-oxo-4-phenylbut-3-enoate?
The InChIKey is ZWDYRZGSCHGREX-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H10O3/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+.
What are the key properties of methyl (E)-2-oxo-4-phenylbut-3-enoate?
methyl (E)-2-oxo-4-phenylbut-3-enoate has a molecular weight of 190.20 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-oxo-4-phenylbut-3-enoate is sourced from PubChem (CID 5371810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).