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

C10H7O3- — CID 6994167

IUPAC(E)-2-oxo-4-phenylbut-3-enoate
SMILESO=C([O-])C(=O)/C=C/c1ccccc1
InChIInChI=1S/C10H8O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1/b7-6+
InChIKeyYQOUMBVFEWZLME-VOTSOKGWSA-M
MW175.16 g/mol
LogP0.02
Rot. Bonds3

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

(E)-2-oxo-4-phenylbut-3-enoate (PubChem CID 6994167) has the molecular formula C10H7O3- and a molecular weight of 175.16 g/mol. Its IUPAC name is (E)-2-oxo-4-phenylbut-3-enoate.

Molecular Properties

Compound Name(E)-2-oxo-4-phenylbut-3-enoate
PubChem CID6994167
Molecular FormulaC10H7O3-
Molecular Weight175.16 g/mol
Exact Mass175.04
IUPAC Name(E)-2-oxo-4-phenylbut-3-enoate
SMILESO=C([O-])C(=O)/C=C/c1ccccc1
InChIInChI=1S/C10H8O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1/b7-6+
InChIKeyYQOUMBVFEWZLME-VOTSOKGWSA-M
XLogP0.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 50.02
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 (E)-2-oxo-4-phenylbut-3-enoate?
The IUPAC name of (E)-2-oxo-4-phenylbut-3-enoate (CID 6994167) is (E)-2-oxo-4-phenylbut-3-enoate.
What is the SMILES notation for (E)-2-oxo-4-phenylbut-3-enoate?
The canonical SMILES for (E)-2-oxo-4-phenylbut-3-enoate is O=C([O-])C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-2-oxo-4-phenylbut-3-enoate?
The InChIKey is YQOUMBVFEWZLME-VOTSOKGWSA-M. The full InChI is InChI=1S/C10H8O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1/b7-6+.
What are the key properties of (E)-2-oxo-4-phenylbut-3-enoate?
(E)-2-oxo-4-phenylbut-3-enoate has a molecular weight of 175.16 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-oxo-4-phenylbut-3-enoate is sourced from PubChem (CID 6994167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).