ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate

C16H16O3S — CID 134873953

IUPACethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C=C=O)=C/C(C)=C/Sc1ccccc1
InChIInChI=1S/C16H16O3S/c1-3-19-16(18)14(9-10-17)11-13(2)12-20-15-7-5-4-6-8-15/h4-9,11-12H,3H2,1-2H3/b13-12+,14-11+
InChIKeyVBKDKOBONPQQDC-UIGAKZAYSA-N
MW288.37 g/mol
LogP3.56
Rot. Bonds6

About ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate

ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate (PubChem CID 134873953) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate
PubChem CID134873953
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Nameethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C=C=O)=C/C(C)=C/Sc1ccccc1
InChIInChI=1S/C16H16O3S/c1-3-19-16(18)14(9-10-17)11-13(2)12-20-15-7-5-4-6-8-15/h4-9,11-12H,3H2,1-2H3/b13-12+,14-11+
InChIKeyVBKDKOBONPQQDC-UIGAKZAYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate (CID 134873953) is ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate is CCOC(=O)/C(C=C=O)=C/C(C)=C/Sc1ccccc1.
What is the InChIKey of ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate?
The InChIKey is VBKDKOBONPQQDC-UIGAKZAYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-3-19-16(18)14(9-10-17)11-13(2)12-20-15-7-5-4-6-8-15/h4-9,11-12H,3H2,1-2H3/b13-12+,14-11+.
What are the key properties of ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate?
ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate has a molecular weight of 288.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate is sourced from PubChem (CID 134873953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).