ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate

C20H25NO3 — CID 11120982

IUPACethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate
SMILESCCOC(=O)C(C#N)(CCC(C)C)/C(=C/C(C)=O)c1ccccc1
InChIInChI=1S/C20H25NO3/c1-5-24-19(23)20(14-21,12-11-15(2)3)18(13-16(4)22)17-9-7-6-8-10-17/h6-10,13,15H,5,11-12H2,1-4H3/b18-13+
InChIKeyAHRDJUANJWIMOO-QGOAFFKASA-N
MW327.42 g/mol
LogP4.17
Rot. Bonds8

About ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate

ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate (PubChem CID 11120982) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate
PubChem CID11120982
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nameethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate
SMILESCCOC(=O)C(C#N)(CCC(C)C)/C(=C/C(C)=O)c1ccccc1
InChIInChI=1S/C20H25NO3/c1-5-24-19(23)20(14-21,12-11-15(2)3)18(13-16(4)22)17-9-7-6-8-10-17/h6-10,13,15H,5,11-12H2,1-4H3/b18-13+
InChIKeyAHRDJUANJWIMOO-QGOAFFKASA-N
XLogP4.17
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate?
The IUPAC name of ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate (CID 11120982) is ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate?
The canonical SMILES for ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate is CCOC(=O)C(C#N)(CCC(C)C)/C(=C/C(C)=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate?
The InChIKey is AHRDJUANJWIMOO-QGOAFFKASA-N. The full InChI is InChI=1S/C20H25NO3/c1-5-24-19(23)20(14-21,12-11-15(2)3)18(13-16(4)22)17-9-7-6-8-10-17/h6-10,13,15H,5,11-12H2,1-4H3/b18-13+.
What are the key properties of ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate?
ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate has a molecular weight of 327.42 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-2-(3-methylbutyl)-5-oxo-3-phenylhex-3-enoate is sourced from PubChem (CID 11120982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).