4-(cyanatomethyl)octyl cyanate

C11H18N2O2 — CID 166683935

IUPAC4-(cyanatomethyl)octyl cyanate
SMILESCCCCC(CCCOC#N)COC#N
InChIInChI=1S/C11H18N2O2/c1-2-3-5-11(8-15-10-13)6-4-7-14-9-12/h11H,2-8H2,1H3
InChIKeyUYSRVZVEMSMYGP-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.57
Rot. Bonds9

About 4-(cyanatomethyl)octyl cyanate

4-(cyanatomethyl)octyl cyanate (PubChem CID 166683935) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-(cyanatomethyl)octyl cyanate.

Molecular Properties

Compound Name4-(cyanatomethyl)octyl cyanate
PubChem CID166683935
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-(cyanatomethyl)octyl cyanate
SMILESCCCCC(CCCOC#N)COC#N
InChIInChI=1S/C11H18N2O2/c1-2-3-5-11(8-15-10-13)6-4-7-14-9-12/h11H,2-8H2,1H3
InChIKeyUYSRVZVEMSMYGP-UHFFFAOYSA-N
XLogP2.57
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.57
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'}

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Related Compounds

4-isocyanatononadecyl cyanate
CID 162472649
5-(methoxymethyl)decane
CID 123387036
bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate
CID 175306715
2-(2-butoxyethoxy)ethyl cyanate
CID 141333392
5-(2-cyanoethoxymethyl)decanenitrile
CID 166999633
3-(2-ethylhexoxy)propanenitrile
CID 25053
3-(2-ethylhexoxy)-2-methylpropanenitrile
CID 43367482
(3S)-3-(2-chloroethoxymethyl)heptane
CID 40579971
[8-cyanato-4-(isocyanatomethyl)octyl] cyanate
CID 176726503
2-methoxyhexanenitrile
CID 13225791
19-(methoxymethyl)heptatriacontane
CID 59499210
3-[2-(2-chloroethoxy)ethoxymethyl]heptane
CID 63664806

Frequently Asked Questions

What is the IUPAC name of 4-(cyanatomethyl)octyl cyanate?
The IUPAC name of 4-(cyanatomethyl)octyl cyanate (CID 166683935) is 4-(cyanatomethyl)octyl cyanate.
What is the SMILES notation for 4-(cyanatomethyl)octyl cyanate?
The canonical SMILES for 4-(cyanatomethyl)octyl cyanate is CCCCC(CCCOC#N)COC#N.
What is the InChIKey of 4-(cyanatomethyl)octyl cyanate?
The InChIKey is UYSRVZVEMSMYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-2-3-5-11(8-15-10-13)6-4-7-14-9-12/h11H,2-8H2,1H3.
What are the key properties of 4-(cyanatomethyl)octyl cyanate?
4-(cyanatomethyl)octyl cyanate has a molecular weight of 210.28 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanatomethyl)octyl cyanate is sourced from PubChem (CID 166683935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).