2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile

C16H22N2 — CID 11053838

IUPAC2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile
SMILESCC(C)=CCC/C(C)=C/CCC(C)=C(C#N)C#N
InChIInChI=1S/C16H22N2/c1-13(2)7-5-8-14(3)9-6-10-15(4)16(11-17)12-18/h7,9H,5-6,8,10H2,1-4H3/b14-9+
InChIKeyLUICEHGNJPJTDG-NTEUORMPSA-N
MW242.37 g/mol
LogP4.82
Rot. Bonds6

About 2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile

2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile (PubChem CID 11053838) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile
PubChem CID11053838
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile
SMILESCC(C)=CCC/C(C)=C/CCC(C)=C(C#N)C#N
InChIInChI=1S/C16H22N2/c1-13(2)7-5-8-14(3)9-6-10-15(4)16(11-17)12-18/h7,9H,5-6,8,10H2,1-4H3/b14-9+
InChIKeyLUICEHGNJPJTDG-NTEUORMPSA-N
XLogP4.82
TPSA47.58 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 ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile
CID 10796920
2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile
CID 21159982
(2Z,6E,10E)-2-chloro-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
CID 168749375
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(6E,10E,14E,18E)-2,6,11,15,19-pentamethylhenicosa-2,6,10,14,18-pentaene
CID 91751137
(2E,6Z)-1-chloro-3,7,11-trimethyldodeca-2,6,10-triene
CID 10752589

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile (CID 11053838) is 2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile is CC(C)=CCC/C(C)=C/CCC(C)=C(C#N)C#N.
What is the InChIKey of 2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile?
The InChIKey is LUICEHGNJPJTDG-NTEUORMPSA-N. The full InChI is InChI=1S/C16H22N2/c1-13(2)7-5-8-14(3)9-6-10-15(4)16(11-17)12-18/h7,9H,5-6,8,10H2,1-4H3/b14-9+.
What are the key properties of 2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile?
2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile has a molecular weight of 242.37 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile is sourced from PubChem (CID 11053838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).