2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile

C23H24N2O — CID 101005494

About 2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile

2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile (PubChem CID 101005494) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
• PubChem CID: 101005494
• Molecular Formula: C23H24N2O
• Molecular Weight: 344.46 g/mol
• Exact Mass: 344.19
• IUPAC Name: 2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
• SMILES: C/C(C=O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=C(C#N)C#N
• InChI: InChI=1S/C23H24N2O/c1-19(11-7-13-21(3)15-23(16-24)17-25)9-5-6-10-20(2)12-8-14-22(4)18-26/h5-15,18H,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+
• InChIKey: KTENLSCFXZWLHA-CKZAFTHVSA-N
• XLogP: 5.61
• TPSA: 64.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.46
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile?

The IUPAC name of 2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile (CID 101005494) is 2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile.

What is the SMILES notation for 2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile?

The canonical SMILES for 2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile is C/C(C=O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=C(C#N)C#N.

What is the InChIKey of 2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile?

The InChIKey is KTENLSCFXZWLHA-CKZAFTHVSA-N. The full InChI is InChI=1S/C23H24N2O/c1-19(11-7-13-21(3)15-23(16-24)17-25)9-5-6-10-20(2)12-8-14-22(4)18-26/h5-15,18H,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+.

What are the key properties of 2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile?

2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile has a molecular weight of 344.46 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile is sourced from PubChem (CID 101005494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).