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

C14H16O3 — CID 135083743

IUPACtert-butyl (E)-2-oxo-4-phenylbut-3-enoate
SMILESCC(C)(C)OC(=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H16O3/c1-14(2,3)17-13(16)12(15)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChIKeyHEJHGWOAOJBTRW-MDZDMXLPSA-N
MW232.28 g/mol
LogP2.61
Rot. Bonds3

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

tert-butyl (E)-2-oxo-4-phenylbut-3-enoate (PubChem CID 135083743) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl (E)-2-oxo-4-phenylbut-3-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-oxo-4-phenylbut-3-enoate
PubChem CID135083743
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nametert-butyl (E)-2-oxo-4-phenylbut-3-enoate
SMILESCC(C)(C)OC(=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H16O3/c1-14(2,3)17-13(16)12(15)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChIKeyHEJHGWOAOJBTRW-MDZDMXLPSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.61
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 tert-butyl (E)-2-oxo-4-phenylbut-3-enoate?
The IUPAC name of tert-butyl (E)-2-oxo-4-phenylbut-3-enoate (CID 135083743) is tert-butyl (E)-2-oxo-4-phenylbut-3-enoate.
What is the SMILES notation for tert-butyl (E)-2-oxo-4-phenylbut-3-enoate?
The canonical SMILES for tert-butyl (E)-2-oxo-4-phenylbut-3-enoate is CC(C)(C)OC(=O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of tert-butyl (E)-2-oxo-4-phenylbut-3-enoate?
The InChIKey is HEJHGWOAOJBTRW-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H16O3/c1-14(2,3)17-13(16)12(15)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+.
What are the key properties of tert-butyl (E)-2-oxo-4-phenylbut-3-enoate?
tert-butyl (E)-2-oxo-4-phenylbut-3-enoate has a molecular weight of 232.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-oxo-4-phenylbut-3-enoate is sourced from PubChem (CID 135083743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).