(E)-octadec-9-enoyl isocyanate

C19H33NO2 — CID 14098669

IUPAC(E)-octadec-9-enoyl isocyanate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N=C=O
InChIInChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20-18-21/h9-10H,2-8,11-17H2,1H3/b10-9+
InChIKeyFQSWVADHNGQZOF-MDZDMXLPSA-N
MW307.48 g/mol
LogP5.89
Rot. Bonds15

About (E)-octadec-9-enoyl isocyanate

(E)-octadec-9-enoyl isocyanate (PubChem CID 14098669) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is (E)-octadec-9-enoyl isocyanate.

Molecular Properties

Compound Name(E)-octadec-9-enoyl isocyanate
PubChem CID14098669
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name(E)-octadec-9-enoyl isocyanate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N=C=O
InChIInChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20-18-21/h9-10H,2-8,11-17H2,1H3/b10-9+
InChIKeyFQSWVADHNGQZOF-MDZDMXLPSA-N
XLogP5.89
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.89
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-octadec-9-enoyl isocyanate?
The IUPAC name of (E)-octadec-9-enoyl isocyanate (CID 14098669) is (E)-octadec-9-enoyl isocyanate.
What is the SMILES notation for (E)-octadec-9-enoyl isocyanate?
The canonical SMILES for (E)-octadec-9-enoyl isocyanate is CCCCCCCC/C=C/CCCCCCCC(=O)N=C=O.
What is the InChIKey of (E)-octadec-9-enoyl isocyanate?
The InChIKey is FQSWVADHNGQZOF-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20-18-21/h9-10H,2-8,11-17H2,1H3/b10-9+.
What are the key properties of (E)-octadec-9-enoyl isocyanate?
(E)-octadec-9-enoyl isocyanate has a molecular weight of 307.48 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-octadec-9-enoyl isocyanate is sourced from PubChem (CID 14098669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).