(2E,4Z,6Z)-octadeca-2,4,6-trienenitrile

C18H29N — CID 21158547

IUPAC(2E,4Z,6Z)-octadeca-2,4,6-trienenitrile
SMILESCCCCCCCCCCC/C=C\C=C/C=C/C#N
InChIInChI=1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h12-17H,2-11H2,1H3/b13-12-,15-14-,17-16+
InChIKeySUXUVCIOYUYTLD-FVZPTPNSSA-N
MW259.44 g/mol
LogP6.10
Rot. Bonds12

About (2E,4Z,6Z)-octadeca-2,4,6-trienenitrile

(2E,4Z,6Z)-octadeca-2,4,6-trienenitrile (PubChem CID 21158547) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is (2E,4Z,6Z)-octadeca-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4Z,6Z)-octadeca-2,4,6-trienenitrile
PubChem CID21158547
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name(2E,4Z,6Z)-octadeca-2,4,6-trienenitrile
SMILESCCCCCCCCCCC/C=C\C=C/C=C/C#N
InChIInChI=1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h12-17H,2-11H2,1H3/b13-12-,15-14-,17-16+
InChIKeySUXUVCIOYUYTLD-FVZPTPNSSA-N
XLogP6.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.44
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,9E)-tetradeca-2,4,9-trienenitrile
CID 101282463
(E)-undec-2-enenitrile
CID 6538104
(22E)-heptatetraconta-22,24-diene
CID 56629131
(2E,6E)-trideca-2,6-dienenitrile
CID 129206622
(2E,8E)-tetradeca-2,8-dienenitrile
CID 129206648
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
(5E,7E)-tetradeca-5,7-dienenitrile
CID 11989535
(7E,9E,15E,17E)-tetracosa-7,9,15,17-tetraen-11,13-diyne
CID 101258557
(3E,5E,7E)-trideca-3,5,7-trienenitrile
CID 101282404
dodeca-2,6-dienenitrile
CID 140790991
(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613180

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6Z)-octadeca-2,4,6-trienenitrile?
The IUPAC name of (2E,4Z,6Z)-octadeca-2,4,6-trienenitrile (CID 21158547) is (2E,4Z,6Z)-octadeca-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4Z,6Z)-octadeca-2,4,6-trienenitrile?
The canonical SMILES for (2E,4Z,6Z)-octadeca-2,4,6-trienenitrile is CCCCCCCCCCC/C=C\C=C/C=C/C#N.
What is the InChIKey of (2E,4Z,6Z)-octadeca-2,4,6-trienenitrile?
The InChIKey is SUXUVCIOYUYTLD-FVZPTPNSSA-N. The full InChI is InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h12-17H,2-11H2,1H3/b13-12-,15-14-,17-16+.
What are the key properties of (2E,4Z,6Z)-octadeca-2,4,6-trienenitrile?
(2E,4Z,6Z)-octadeca-2,4,6-trienenitrile has a molecular weight of 259.44 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z)-octadeca-2,4,6-trienenitrile is sourced from PubChem (CID 21158547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).