ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate

C19H23NO3 — CID 102089745

IUPACethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate
SMILESCCOC(=O)C(C(=O)C(C)(C)C)/C(=C(/C)C#N)c1ccccc1
InChIInChI=1S/C19H23NO3/c1-6-23-18(22)16(17(21)19(3,4)5)15(13(2)12-20)14-10-8-7-9-11-14/h7-11,16H,6H2,1-5H3/b15-13-
InChIKeyJNDFMGWFWNBCCV-SQFISAMPSA-N
MW313.40 g/mol
LogP3.78
Rot. Bonds5

About ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate

ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate (PubChem CID 102089745) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate
PubChem CID102089745
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nameethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate
SMILESCCOC(=O)C(C(=O)C(C)(C)C)/C(=C(/C)C#N)c1ccccc1
InChIInChI=1S/C19H23NO3/c1-6-23-18(22)16(17(21)19(3,4)5)15(13(2)12-20)14-10-8-7-9-11-14/h7-11,16H,6H2,1-5H3/b15-13-
InChIKeyJNDFMGWFWNBCCV-SQFISAMPSA-N
XLogP3.78
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate?
The IUPAC name of ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate (CID 102089745) is ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate.
What is the SMILES notation for ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate?
The canonical SMILES for ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate is CCOC(=O)C(C(=O)C(C)(C)C)/C(=C(/C)C#N)c1ccccc1.
What is the InChIKey of ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate?
The InChIKey is JNDFMGWFWNBCCV-SQFISAMPSA-N. The full InChI is InChI=1S/C19H23NO3/c1-6-23-18(22)16(17(21)19(3,4)5)15(13(2)12-20)14-10-8-7-9-11-14/h7-11,16H,6H2,1-5H3/b15-13-.
What are the key properties of ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate?
ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate has a molecular weight of 313.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-cyano-2-(2,2-dimethylpropanoyl)-3-phenylpent-3-enoate is sourced from PubChem (CID 102089745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).