(E)-1-isocyanatohexadec-1-ene

C17H31NO — CID 22766822

IUPAC(E)-1-isocyanatohexadec-1-ene
SMILESCCCCCCCCCCCCCC/C=C/N=C=O
InChIInChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h15-16H,2-14H2,1H3/b16-15+
InChIKeyUDMUYDIWCLWLDW-FOCLMDBBSA-N
MW265.44 g/mol
LogP5.93
Rot. Bonds14

About (E)-1-isocyanatohexadec-1-ene

(E)-1-isocyanatohexadec-1-ene (PubChem CID 22766822) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is (E)-1-isocyanatohexadec-1-ene.

Molecular Properties

Compound Name(E)-1-isocyanatohexadec-1-ene
PubChem CID22766822
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name(E)-1-isocyanatohexadec-1-ene
SMILESCCCCCCCCCCCCCC/C=C/N=C=O
InChIInChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h15-16H,2-14H2,1H3/b16-15+
InChIKeyUDMUYDIWCLWLDW-FOCLMDBBSA-N
XLogP5.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.44
LogP ≤ 55.93
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-isocyanatohexadec-1-ene?
The IUPAC name of (E)-1-isocyanatohexadec-1-ene (CID 22766822) is (E)-1-isocyanatohexadec-1-ene.
What is the SMILES notation for (E)-1-isocyanatohexadec-1-ene?
The canonical SMILES for (E)-1-isocyanatohexadec-1-ene is CCCCCCCCCCCCCC/C=C/N=C=O.
What is the InChIKey of (E)-1-isocyanatohexadec-1-ene?
The InChIKey is UDMUYDIWCLWLDW-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h15-16H,2-14H2,1H3/b16-15+.
What are the key properties of (E)-1-isocyanatohexadec-1-ene?
(E)-1-isocyanatohexadec-1-ene has a molecular weight of 265.44 g/mol, XLogP of 5.93, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-isocyanatohexadec-1-ene is sourced from PubChem (CID 22766822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).