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

C12H12O3 — CID 641409

IUPACmethyl (2E)-2-benzylidene-3-oxobutanoate
SMILESCOC(=O)/C(=C/c1ccccc1)C(C)=O
InChIInChI=1S/C12H12O3/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/b11-8+
InChIKeyDQODZEKNJPJKED-DHZHZOJOSA-N
MW204.22 g/mol
LogP1.83
Rot. Bonds3

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

methyl (2E)-2-benzylidene-3-oxobutanoate (PubChem CID 641409) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl (2E)-2-benzylidene-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-benzylidene-3-oxobutanoate
PubChem CID641409
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl (2E)-2-benzylidene-3-oxobutanoate
SMILESCOC(=O)/C(=C/c1ccccc1)C(C)=O
InChIInChI=1S/C12H12O3/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/b11-8+
InChIKeyDQODZEKNJPJKED-DHZHZOJOSA-N
XLogP1.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.83
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 methyl (2E)-2-benzylidene-3-oxobutanoate?
The IUPAC name of methyl (2E)-2-benzylidene-3-oxobutanoate (CID 641409) is methyl (2E)-2-benzylidene-3-oxobutanoate.
What is the SMILES notation for methyl (2E)-2-benzylidene-3-oxobutanoate?
The canonical SMILES for methyl (2E)-2-benzylidene-3-oxobutanoate is COC(=O)/C(=C/c1ccccc1)C(C)=O.
What is the InChIKey of methyl (2E)-2-benzylidene-3-oxobutanoate?
The InChIKey is DQODZEKNJPJKED-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H12O3/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/b11-8+.
What are the key properties of methyl (2E)-2-benzylidene-3-oxobutanoate?
methyl (2E)-2-benzylidene-3-oxobutanoate has a molecular weight of 204.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-benzylidene-3-oxobutanoate is sourced from PubChem (CID 641409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).