18-isocyanooctadeca-6,9-diene

C19H33N — CID 76830243

IUPAC18-isocyanooctadeca-6,9-diene
SMILES[C-]#[N+]CCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C19H33N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h7-8,10-11H,3-6,9,12-19H2,1H3
InChIKeyZNCXIYHFIWWHSM-UHFFFAOYSA-N
MW275.48 g/mol
LogP6.72
Rot. Bonds14

About 18-isocyanooctadeca-6,9-diene

18-isocyanooctadeca-6,9-diene (PubChem CID 76830243) has the molecular formula C19H33N and a molecular weight of 275.48 g/mol. Its IUPAC name is 18-isocyanooctadeca-6,9-diene.

Molecular Properties

Compound Name18-isocyanooctadeca-6,9-diene
PubChem CID76830243
Molecular FormulaC19H33N
Molecular Weight275.48 g/mol
Exact Mass275.26
IUPAC Name18-isocyanooctadeca-6,9-diene
SMILES[C-]#[N+]CCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C19H33N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h7-8,10-11H,3-6,9,12-19H2,1H3
InChIKeyZNCXIYHFIWWHSM-UHFFFAOYSA-N
XLogP6.72
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.48
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanooctadec-9-ene
CID 86193330
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011
heptadeca-5,8,11-triene
CID 54101473
(5E,8E)-tetradeca-5,8-diene
CID 13430684
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859
docosa-4,7,11-triene
CID 141035180
hexadeca-3,6,9-triene
CID 56627141
formaldehyde;1-isocyanohexane;tungsten
CID 173274635
(3Z,6Z,9Z,12Z)-henicosa-3,6,9,12-tetraene
CID 158472719

Frequently Asked Questions

What is the IUPAC name of 18-isocyanooctadeca-6,9-diene?
The IUPAC name of 18-isocyanooctadeca-6,9-diene (CID 76830243) is 18-isocyanooctadeca-6,9-diene.
What is the SMILES notation for 18-isocyanooctadeca-6,9-diene?
The canonical SMILES for 18-isocyanooctadeca-6,9-diene is [C-]#[N+]CCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 18-isocyanooctadeca-6,9-diene?
The InChIKey is ZNCXIYHFIWWHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h7-8,10-11H,3-6,9,12-19H2,1H3.
What are the key properties of 18-isocyanooctadeca-6,9-diene?
18-isocyanooctadeca-6,9-diene has a molecular weight of 275.48 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-isocyanooctadeca-6,9-diene is sourced from PubChem (CID 76830243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).