2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile

C16H22N2 — CID 5375039

IUPAC2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile
SMILESC=C(C)CC(C#N)/N=C/C=C(C)/C=C/C=C(C)C
InChIInChI=1S/C16H22N2/c1-13(2)7-6-8-15(5)9-10-18-16(12-17)11-14(3)4/h6-10,16H,3,11H2,1-2,4-5H3/b8-6+,15-9+,18-10+
InChIKeyCHLFZAYNMPOHMK-FPHGGRSZSA-N
MW242.37 g/mol
LogP4.38
Rot. Bonds6

About 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile

2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile (PubChem CID 5375039) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile.

Molecular Properties

Compound Name2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile
PubChem CID5375039
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile
SMILESC=C(C)CC(C#N)/N=C/C=C(C)/C=C/C=C(C)C
InChIInChI=1S/C16H22N2/c1-13(2)7-6-8-15(5)9-10-18-16(12-17)11-14(3)4/h6-10,16H,3,11H2,1-2,4-5H3/b8-6+,15-9+,18-10+
InChIKeyCHLFZAYNMPOHMK-FPHGGRSZSA-N
XLogP4.38
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 54.38
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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)-succinonitrile
CID 5374302
4-Methyl-2-(3,7,11-trimethyl-dodeca-2,4,6,8,10-pentaenylideneamino)-pent-4-enenitrile
CID 5378697
3-Ethenyl-5-methyliminopent-3-enenitrile
CID 123175711
(2Z,4E)-8-N-[(Z)-but-2-enylidene]-1-N,2-dimethyl-6-methylidenenona-2,4-diene-1,8-diimine
CID 124182772
(2E,4E,5Z,7Z)-4,7-di(ethylidene)-3-methyl-N-propan-2-yldeca-2,5-dien-1-imine
CID 154931337
(Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile
CID 167264214
(4Z,6Z)-2-methylidene-8-methyliminoocta-4,6-dienenitrile
CID 167289194
(3E)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,8-dimethylnona-3,7-dienenitrile
CID 21159707
(Z,3Z)-3-ethylidene-6-methyliminohex-4-enenitrile
CID 164020336

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile?
The IUPAC name of 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile (CID 5375039) is 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile.
What is the SMILES notation for 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile?
The canonical SMILES for 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile is C=C(C)CC(C#N)/N=C/C=C(C)/C=C/C=C(C)C.
What is the InChIKey of 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile?
The InChIKey is CHLFZAYNMPOHMK-FPHGGRSZSA-N. The full InChI is InChI=1S/C16H22N2/c1-13(2)7-6-8-15(5)9-10-18-16(12-17)11-14(3)4/h6-10,16H,3,11H2,1-2,4-5H3/b8-6+,15-9+,18-10+.
What are the key properties of 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile?
2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile has a molecular weight of 242.37 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]-4-methylpent-4-enenitrile is sourced from PubChem (CID 5375039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).