dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate

C14H14O5 — CID 102177491

IUPACdimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate
SMILESCOC(=O)C(/C=C/C(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H14O5/c1-18-13(16)11(14(17)19-2)8-9-12(15)10-6-4-3-5-7-10/h3-9,11H,1-2H3/b9-8+
InChIKeySELWTSOTTGGFNR-CMDGGOBGSA-N
MW262.26 g/mol
LogP1.39
Rot. Bonds5

About dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate

dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate (PubChem CID 102177491) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate
PubChem CID102177491
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Namedimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate
SMILESCOC(=O)C(/C=C/C(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H14O5/c1-18-13(16)11(14(17)19-2)8-9-12(15)10-6-4-3-5-7-10/h3-9,11H,1-2H3/b9-8+
InChIKeySELWTSOTTGGFNR-CMDGGOBGSA-N
XLogP1.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 71333234
dimethyl 2-phenylpropanedioate;ethane
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(E)-1,4-diphenylhept-2-ene-1,6-dione
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methyl 2-bromo-3-oxo-3-phenylpropanoate
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CID 25021886
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CID 174528822

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate (CID 102177491) is dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate is COC(=O)C(/C=C/C(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate?
The InChIKey is SELWTSOTTGGFNR-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H14O5/c1-18-13(16)11(14(17)19-2)8-9-12(15)10-6-4-3-5-7-10/h3-9,11H,1-2H3/b9-8+.
What are the key properties of dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate?
dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate has a molecular weight of 262.26 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate is sourced from PubChem (CID 102177491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).