ethyl 2-acetyl-5-phenylpenta-2,4-dienoate

C15H16O3 — CID 71351617

IUPACethyl 2-acetyl-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)C(=CC=Cc1ccccc1)C(C)=O
InChIInChI=1S/C15H16O3/c1-3-18-15(17)14(12(2)16)11-7-10-13-8-5-4-6-9-13/h4-11H,3H2,1-2H3
InChIKeyIEEXOFJUVNOCME-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.78
Rot. Bonds5

About ethyl 2-acetyl-5-phenylpenta-2,4-dienoate

ethyl 2-acetyl-5-phenylpenta-2,4-dienoate (PubChem CID 71351617) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-acetyl-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-phenylpenta-2,4-dienoate
PubChem CID71351617
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Nameethyl 2-acetyl-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)C(=CC=Cc1ccccc1)C(C)=O
InChIInChI=1S/C15H16O3/c1-3-18-15(17)14(12(2)16)11-7-10-13-8-5-4-6-9-13/h4-11H,3H2,1-2H3
InChIKeyIEEXOFJUVNOCME-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.78
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-phenylpenta-2,4-dienoate?
The IUPAC name of ethyl 2-acetyl-5-phenylpenta-2,4-dienoate (CID 71351617) is ethyl 2-acetyl-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 2-acetyl-5-phenylpenta-2,4-dienoate?
The canonical SMILES for ethyl 2-acetyl-5-phenylpenta-2,4-dienoate is CCOC(=O)C(=CC=Cc1ccccc1)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-5-phenylpenta-2,4-dienoate?
The InChIKey is IEEXOFJUVNOCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-3-18-15(17)14(12(2)16)11-7-10-13-8-5-4-6-9-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-acetyl-5-phenylpenta-2,4-dienoate?
ethyl 2-acetyl-5-phenylpenta-2,4-dienoate has a molecular weight of 244.29 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 71351617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).