ethyl (2E)-2-benzylidene-3-oxobutanoate

C13H14O3 — CID 5376216

IUPACethyl (2E)-2-benzylidene-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1ccccc1)C(C)=O
InChIInChI=1S/C13H14O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+
InChIKeyAYZGINZXVVKWKV-FMIVXFBMSA-N
MW218.25 g/mol
LogP2.22
Rot. Bonds4

About ethyl (2E)-2-benzylidene-3-oxobutanoate

ethyl (2E)-2-benzylidene-3-oxobutanoate (PubChem CID 5376216) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl (2E)-2-benzylidene-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-benzylidene-3-oxobutanoate
PubChem CID5376216
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl (2E)-2-benzylidene-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1ccccc1)C(C)=O
InChIInChI=1S/C13H14O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+
InChIKeyAYZGINZXVVKWKV-FMIVXFBMSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-benzylidene-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-benzylidene-3-oxobutanoate (CID 5376216) is ethyl (2E)-2-benzylidene-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-benzylidene-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-benzylidene-3-oxobutanoate is CCOC(=O)/C(=C/c1ccccc1)C(C)=O.
What is the InChIKey of ethyl (2E)-2-benzylidene-3-oxobutanoate?
The InChIKey is AYZGINZXVVKWKV-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+.
What are the key properties of ethyl (2E)-2-benzylidene-3-oxobutanoate?
ethyl (2E)-2-benzylidene-3-oxobutanoate has a molecular weight of 218.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-benzylidene-3-oxobutanoate is sourced from PubChem (CID 5376216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).