(4E,10E)-trideca-4,10,12-trienenitrile

C13H19N — CID 101282439

IUPAC(4E,10E)-trideca-4,10,12-trienenitrile
SMILESC=C/C=C/CCCC/C=C/CCC#N
InChIInChI=1S/C13H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,9-10H,1,5-8,11-12H2/b4-3+,10-9+
InChIKeyJQMYBWVBNFQAPM-SCPMJEMWSA-N
MW189.30 g/mol
LogP4.15
Rot. Bonds8

About (4E,10E)-trideca-4,10,12-trienenitrile

(4E,10E)-trideca-4,10,12-trienenitrile (PubChem CID 101282439) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (4E,10E)-trideca-4,10,12-trienenitrile.

Molecular Properties

Compound Name(4E,10E)-trideca-4,10,12-trienenitrile
PubChem CID101282439
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(4E,10E)-trideca-4,10,12-trienenitrile
SMILESC=C/C=C/CCCC/C=C/CCC#N
InChIInChI=1S/C13H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,9-10H,1,5-8,11-12H2/b4-3+,10-9+
InChIKeyJQMYBWVBNFQAPM-SCPMJEMWSA-N
XLogP4.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5E,10E)-trideca-5,10,12-trienenitrile
CID 101282449
octa-5,7-dienenitrile
CID 71403851
tetradeca-4,13-dienenitrile
CID 76548823
trideca-4,10-dienenitrile
CID 131746236
(E)-dec-4-enenitrile
CID 88850530
(4E,6E,11E)-tetradeca-4,6,11-trienenitrile
CID 101282527
(E)-(111C)non-4-enenitrile
CID 10103223
(4E,6E,11E)-trideca-4,6,11-trienenitrile
CID 101282428
(3Z)-heptadeca-1,3,9-triene
CID 175589298
heptadeca-1,3,14-triene
CID 54251685
pentadeca-1,3,12-triene
CID 174048351
(4E,7Z)-trideca-4,7-dienenitrile
CID 14381080

Frequently Asked Questions

What is the IUPAC name of (4E,10E)-trideca-4,10,12-trienenitrile?
The IUPAC name of (4E,10E)-trideca-4,10,12-trienenitrile (CID 101282439) is (4E,10E)-trideca-4,10,12-trienenitrile.
What is the SMILES notation for (4E,10E)-trideca-4,10,12-trienenitrile?
The canonical SMILES for (4E,10E)-trideca-4,10,12-trienenitrile is C=C/C=C/CCCC/C=C/CCC#N.
What is the InChIKey of (4E,10E)-trideca-4,10,12-trienenitrile?
The InChIKey is JQMYBWVBNFQAPM-SCPMJEMWSA-N. The full InChI is InChI=1S/C13H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,9-10H,1,5-8,11-12H2/b4-3+,10-9+.
What are the key properties of (4E,10E)-trideca-4,10,12-trienenitrile?
(4E,10E)-trideca-4,10,12-trienenitrile has a molecular weight of 189.30 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,10E)-trideca-4,10,12-trienenitrile is sourced from PubChem (CID 101282439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).