ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate

C15H15NO3 — CID 70608077

IUPACethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate
SMILESCCOC(=O)C(C#N)C(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C15H15NO3/c1-3-19-15(18)13(10-16)14(17)9-8-12-6-4-11(2)5-7-12/h4-9,13H,3H2,1-2H3
InChIKeyPWGWMUQHZKLUFU-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.28
Rot. Bonds5

About ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate

ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate (PubChem CID 70608077) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate
PubChem CID70608077
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Nameethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate
SMILESCCOC(=O)C(C#N)C(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C15H15NO3/c1-3-19-15(18)13(10-16)14(17)9-8-12-6-4-11(2)5-7-12/h4-9,13H,3H2,1-2H3
InChIKeyPWGWMUQHZKLUFU-UHFFFAOYSA-N
XLogP2.28
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate?
The IUPAC name of ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate (CID 70608077) is ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate.
What is the SMILES notation for ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate?
The canonical SMILES for ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate is CCOC(=O)C(C#N)C(=O)C=Cc1ccc(C)cc1.
What is the InChIKey of ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate?
The InChIKey is PWGWMUQHZKLUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-3-19-15(18)13(10-16)14(17)9-8-12-6-4-11(2)5-7-12/h4-9,13H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate?
ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate has a molecular weight of 257.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-(4-methylphenyl)-3-oxopent-4-enoate is sourced from PubChem (CID 70608077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).