(3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile

C21H32N2 — CID 21159707

IUPAC(3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile
SMILESCC(C)=CCC/C(C)=C/C=N/C(C#N)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H32N2/c1-17(2)9-7-11-19(5)13-14-23-21(16-22)15-20(6)12-8-10-18(3)4/h9-10,13-15,21H,7-8,11-12H2,1-6H3/b19-13+,20-15+,23-14+
InChIKeyUJVARQVCAKTCES-JMXPYLJPSA-N
MW312.50 g/mol
LogP6.33
Rot. Bonds9

About (3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile

(3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile (PubChem CID 21159707) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is (3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile.

Molecular Properties

Compound Name(3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile
PubChem CID21159707
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name(3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile
SMILESCC(C)=CCC/C(C)=C/C=N/C(C#N)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H32N2/c1-17(2)9-7-11-19(5)13-14-23-21(16-22)15-20(6)12-8-10-18(3)4/h9-10,13-15,21H,7-8,11-12H2,1-6H3/b19-13+,20-15+,23-14+
InChIKeyUJVARQVCAKTCES-JMXPYLJPSA-N
XLogP6.33
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile with MolForge

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Launch Full Analysis

Related Compounds

4-Methyl-2-(3-methylbut-2-enylideneamino)pent-3-enenitrile
CID 589549
2-(3,7-Dimethyl-octa-2,6-dienylideneamino)-4,8-dimethylnona-3,7-dienenitrile
CID 5362845
4-Pentenenitrile, 4-methyl-2-([3,7-dimethyl-2,6-octadienylidene]amino)
CID 5365914
2-(3,7-Dimethyl-octa-2,4,6-trienylideneamino)-4-methyl-pent-4-enenitrile
CID 5375039
4-Methyl-2-(3,7,11-trimethyl-dodeca-2,4,6,8,10-pentaenylideneamino)-pent-4-enenitrile
CID 5378697

Frequently Asked Questions

What is the IUPAC name of (3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile?
The IUPAC name of (3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile (CID 21159707) is (3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile.
What is the SMILES notation for (3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile?
The canonical SMILES for (3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile is CC(C)=CCC/C(C)=C/C=N/C(C#N)/C=C(\C)CCC=C(C)C.
What is the InChIKey of (3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile?
The InChIKey is UJVARQVCAKTCES-JMXPYLJPSA-N. The full InChI is InChI=1S/C21H32N2/c1-17(2)9-7-11-19(5)13-14-23-21(16-22)15-20(6)12-8-10-18(3)4/h9-10,13-15,21H,7-8,11-12H2,1-6H3/b19-13+,20-15+,23-14+.
What are the key properties of (3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile?
(3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile has a molecular weight of 312.50 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile is sourced from PubChem (CID 21159707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).