(3E,6E,9E)-trideca-3,6,9-trienenitrile

C13H19N — CID 101282411

IUPAC(3E,6E,9E)-trideca-3,6,9-trienenitrile
SMILESCCC/C=C/C/C=C/C/C=C/CC#N
InChIInChI=1S/C13H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3/b5-4+,8-7+,11-10+
InChIKeyBKRYKWWSPOAUMF-JSIPCRQOSA-N
MW189.30 g/mol
LogP4.15
Rot. Bonds7

About (3E,6E,9E)-trideca-3,6,9-trienenitrile

(3E,6E,9E)-trideca-3,6,9-trienenitrile (PubChem CID 101282411) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (3E,6E,9E)-trideca-3,6,9-trienenitrile.

Molecular Properties

Compound Name(3E,6E,9E)-trideca-3,6,9-trienenitrile
PubChem CID101282411
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(3E,6E,9E)-trideca-3,6,9-trienenitrile
SMILESCCC/C=C/C/C=C/C/C=C/CC#N
InChIInChI=1S/C13H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3/b5-4+,8-7+,11-10+
InChIKeyBKRYKWWSPOAUMF-JSIPCRQOSA-N
XLogP4.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3E,6E,10E)-tetradeca-3,6,10-trienenitrile
CID 101282505
(3E,5E,8E)-dodeca-3,5,8-trienenitrile
CID 101282343
(4Z,7Z,10Z,13Z)-heptadeca-4,7,10,13-tetraene
CID 10473036
(3E,5E,8E)-tetradeca-3,5,8-trienenitrile
CID 101282497
(Z)-pentadec-3-enenitrile
CID 139591512
(3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile
CID 143155221
(2E,5E)-nona-2,5-dien-1-ol
CID 12773963
1-iododeca-3,6-diene
CID 71329252
(4E,7Z)-trideca-4,7-dienenitrile
CID 14381080
(4Z,8E)-dodeca-4,8-diene
CID 12576906
ethane;(E)-oct-4-ene
CID 142055407
(4E,8E)-dodeca-4,8-diene
CID 12576905

Frequently Asked Questions

What is the IUPAC name of (3E,6E,9E)-trideca-3,6,9-trienenitrile?
The IUPAC name of (3E,6E,9E)-trideca-3,6,9-trienenitrile (CID 101282411) is (3E,6E,9E)-trideca-3,6,9-trienenitrile.
What is the SMILES notation for (3E,6E,9E)-trideca-3,6,9-trienenitrile?
The canonical SMILES for (3E,6E,9E)-trideca-3,6,9-trienenitrile is CCC/C=C/C/C=C/C/C=C/CC#N.
What is the InChIKey of (3E,6E,9E)-trideca-3,6,9-trienenitrile?
The InChIKey is BKRYKWWSPOAUMF-JSIPCRQOSA-N. The full InChI is InChI=1S/C13H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3/b5-4+,8-7+,11-10+.
What are the key properties of (3E,6E,9E)-trideca-3,6,9-trienenitrile?
(3E,6E,9E)-trideca-3,6,9-trienenitrile has a molecular weight of 189.30 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E,9E)-trideca-3,6,9-trienenitrile is sourced from PubChem (CID 101282411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).