(2-oxo-2-phenoxyethyl) (E)-but-2-enoate

C12H12O4 — CID 139920306

IUPAC(2-oxo-2-phenoxyethyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Oc1ccccc1
InChIInChI=1S/C12H12O4/c1-2-6-11(13)15-9-12(14)16-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+
InChIKeyWSISDHKOHMEOKY-QHHAFSJGSA-N
MW220.22 g/mol
LogP1.71
Rot. Bonds4

About (2-oxo-2-phenoxyethyl) (E)-but-2-enoate

(2-oxo-2-phenoxyethyl) (E)-but-2-enoate (PubChem CID 139920306) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2-oxo-2-phenoxyethyl) (E)-but-2-enoate.

Molecular Properties

Compound Name(2-oxo-2-phenoxyethyl) (E)-but-2-enoate
PubChem CID139920306
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(2-oxo-2-phenoxyethyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Oc1ccccc1
InChIInChI=1S/C12H12O4/c1-2-6-11(13)15-9-12(14)16-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+
InChIKeyWSISDHKOHMEOKY-QHHAFSJGSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenoxyethyl) (E)-but-2-enoate?
The IUPAC name of (2-oxo-2-phenoxyethyl) (E)-but-2-enoate (CID 139920306) is (2-oxo-2-phenoxyethyl) (E)-but-2-enoate.
What is the SMILES notation for (2-oxo-2-phenoxyethyl) (E)-but-2-enoate?
The canonical SMILES for (2-oxo-2-phenoxyethyl) (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Oc1ccccc1.
What is the InChIKey of (2-oxo-2-phenoxyethyl) (E)-but-2-enoate?
The InChIKey is WSISDHKOHMEOKY-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-6-11(13)15-9-12(14)16-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+.
What are the key properties of (2-oxo-2-phenoxyethyl) (E)-but-2-enoate?
(2-oxo-2-phenoxyethyl) (E)-but-2-enoate has a molecular weight of 220.22 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenoxyethyl) (E)-but-2-enoate is sourced from PubChem (CID 139920306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).