(E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile

C15H15NO — CID 134895793

IUPAC(E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile
SMILESCCC(=C=O)/C(CC)=C(/C#N)c1ccccc1
InChIInChI=1S/C15H15NO/c1-3-12(11-17)14(4-2)15(10-16)13-8-6-5-7-9-13/h5-9H,3-4H2,1-2H3/b15-14-
InChIKeyXRTPHTYNTOGWSS-PFONDFGASA-N
MW225.29 g/mol
LogP3.54
Rot. Bonds4

About (E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile

(E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile (PubChem CID 134895793) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is (E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile.

Molecular Properties

Compound Name(E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile
PubChem CID134895793
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name(E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile
SMILESCCC(=C=O)/C(CC)=C(/C#N)c1ccccc1
InChIInChI=1S/C15H15NO/c1-3-12(11-17)14(4-2)15(10-16)13-8-6-5-7-9-13/h5-9H,3-4H2,1-2H3/b15-14-
InChIKeyXRTPHTYNTOGWSS-PFONDFGASA-N
XLogP3.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile?
The IUPAC name of (E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile (CID 134895793) is (E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile.
What is the SMILES notation for (E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile?
The canonical SMILES for (E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile is CCC(=C=O)/C(CC)=C(/C#N)c1ccccc1.
What is the InChIKey of (E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile?
The InChIKey is XRTPHTYNTOGWSS-PFONDFGASA-N. The full InChI is InChI=1S/C15H15NO/c1-3-12(11-17)14(4-2)15(10-16)13-8-6-5-7-9-13/h5-9H,3-4H2,1-2H3/b15-14-.
What are the key properties of (E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile?
(E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile has a molecular weight of 225.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile is sourced from PubChem (CID 134895793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).