8-isocyanatodeca-1,6,8-triene

C11H15NO — CID 72591865

IUPAC8-isocyanatodeca-1,6,8-triene
SMILESC=CCCCC=CC(=CC)N=C=O
InChIInChI=1S/C11H15NO/c1-3-5-6-7-8-9-11(4-2)12-10-13/h3-4,8-9H,1,5-7H2,2H3
InChIKeyILOAEDBBYXSTQQ-UHFFFAOYSA-N
MW177.25 g/mol
LogP3.14
Rot. Bonds6

About 8-isocyanatodeca-1,6,8-triene

8-isocyanatodeca-1,6,8-triene (PubChem CID 72591865) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 8-isocyanatodeca-1,6,8-triene.

Molecular Properties

Compound Name8-isocyanatodeca-1,6,8-triene
PubChem CID72591865
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name8-isocyanatodeca-1,6,8-triene
SMILESC=CCCCC=CC(=CC)N=C=O
InChIInChI=1S/C11H15NO/c1-3-5-6-7-8-9-11(4-2)12-10-13/h3-4,8-9H,1,5-7H2,2H3
InChIKeyILOAEDBBYXSTQQ-UHFFFAOYSA-N
XLogP3.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-isocyanatodeca-1,6,8-triene?
The IUPAC name of 8-isocyanatodeca-1,6,8-triene (CID 72591865) is 8-isocyanatodeca-1,6,8-triene.
What is the SMILES notation for 8-isocyanatodeca-1,6,8-triene?
The canonical SMILES for 8-isocyanatodeca-1,6,8-triene is C=CCCCC=CC(=CC)N=C=O.
What is the InChIKey of 8-isocyanatodeca-1,6,8-triene?
The InChIKey is ILOAEDBBYXSTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-3-5-6-7-8-9-11(4-2)12-10-13/h3-4,8-9H,1,5-7H2,2H3.
What are the key properties of 8-isocyanatodeca-1,6,8-triene?
8-isocyanatodeca-1,6,8-triene has a molecular weight of 177.25 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyanatodeca-1,6,8-triene is sourced from PubChem (CID 72591865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).