4-isocyanatononadecyl cyanate

C21H38N2O2 — CID 162472649

IUPAC4-isocyanatononadecyl cyanate
SMILESCCCCCCCCCCCCCCCC(CCCOC#N)N=C=O
InChIInChI=1S/C21H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(23-20-24)17-15-18-25-19-22/h21H,2-18H2,1H3
InChIKeyBCFABWJNBOAEBP-UHFFFAOYSA-N
MW350.55 g/mol
LogP6.45
Rot. Bonds19

About 4-isocyanatononadecyl cyanate

4-isocyanatononadecyl cyanate (PubChem CID 162472649) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 4-isocyanatononadecyl cyanate.

Molecular Properties

Compound Name4-isocyanatononadecyl cyanate
PubChem CID162472649
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name4-isocyanatononadecyl cyanate
SMILESCCCCCCCCCCCCCCCC(CCCOC#N)N=C=O
InChIInChI=1S/C21H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(23-20-24)17-15-18-25-19-22/h21H,2-18H2,1H3
InChIKeyBCFABWJNBOAEBP-UHFFFAOYSA-N
XLogP6.45
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-isocyanatononane
CID 153403979
(7S)-1,7-diisocyanatoundecane
CID 89383286
1,1,1,7-tetraisocyanatododecane
CID 150641098
1-heptoxy-1-isocyanatoheptane
CID 175358668
1-isocyanato-1-propoxyheptane
CID 155127881
4-isocyanatoheptane
CID 22102269
(2S)-2-isocyanatooctane
CID 7018274
4-(cyanatomethyl)octyl cyanate
CID 166683935
[8-cyanato-4-(isocyanatomethyl)octyl] cyanate
CID 176726503
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane
CID 100924586
3,7-diisocyanatononane
CID 146172232
2-isocyanatoheptyl prop-2-enoate
CID 137478345

Frequently Asked Questions

What is the IUPAC name of 4-isocyanatononadecyl cyanate?
The IUPAC name of 4-isocyanatononadecyl cyanate (CID 162472649) is 4-isocyanatononadecyl cyanate.
What is the SMILES notation for 4-isocyanatononadecyl cyanate?
The canonical SMILES for 4-isocyanatononadecyl cyanate is CCCCCCCCCCCCCCCC(CCCOC#N)N=C=O.
What is the InChIKey of 4-isocyanatononadecyl cyanate?
The InChIKey is BCFABWJNBOAEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(23-20-24)17-15-18-25-19-22/h21H,2-18H2,1H3.
What are the key properties of 4-isocyanatononadecyl cyanate?
4-isocyanatononadecyl cyanate has a molecular weight of 350.55 g/mol, XLogP of 6.45, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatononadecyl cyanate is sourced from PubChem (CID 162472649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).