3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate

C19H24N4O8 — CID 146514002

IUPAC3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate
SMILESN#COCCCCC(OC#N)C(=O)OCCCOC(=O)C(CCCCOC#N)OC#N
InChIInChI=1S/C19H24N4O8/c20-12-26-8-3-1-6-16(30-14-22)18(24)28-10-5-11-29-19(25)17(31-15-23)7-2-4-9-27-13-21/h16-17H,1-11H2
InChIKeyOIBFGEFPNSVEJG-UHFFFAOYSA-N
MW436.42 g/mol
LogP1.53
Rot. Bonds18

About 3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate

3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate (PubChem CID 146514002) has the molecular formula C19H24N4O8 and a molecular weight of 436.42 g/mol. Its IUPAC name is 3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate.

Molecular Properties

Compound Name3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate
PubChem CID146514002
Molecular FormulaC19H24N4O8
Molecular Weight436.42 g/mol
Exact Mass436.16
IUPAC Name3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate
SMILESN#COCCCCC(OC#N)C(=O)OCCCOC(=O)C(CCCCOC#N)OC#N
InChIInChI=1S/C19H24N4O8/c20-12-26-8-3-1-6-16(30-14-22)18(24)28-10-5-11-29-19(25)17(31-15-23)7-2-4-9-27-13-21/h16-17H,1-11H2
InChIKeyOIBFGEFPNSVEJG-UHFFFAOYSA-N
XLogP1.53
TPSA184.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.42
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

2-cyanatoethyl 2,6-dicyanatohexanoate
CID 139335827
2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate
CID 146514007
ethyl 2,6-dicyanatohexanoate
CID 118634131
1-cyanatopropyl 2,5-dicyanatopentanoate
CID 146513957
2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate
CID 146513939
3-cyanatopropyl prop-2-enoate
CID 54399248
4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate
CID 21429616
[4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate
CID 58113305
octadecyl 2-phosphanyloxyhexanoate
CID 19783946
nonyl 2-phosphanyloxyhexanoate
CID 19783950
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
[8-cyanato-4-(isocyanatomethyl)octyl] cyanate
CID 176726503

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate?
The IUPAC name of 3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate (CID 146514002) is 3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate.
What is the SMILES notation for 3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate?
The canonical SMILES for 3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate is N#COCCCCC(OC#N)C(=O)OCCCOC(=O)C(CCCCOC#N)OC#N.
What is the InChIKey of 3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate?
The InChIKey is OIBFGEFPNSVEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O8/c20-12-26-8-3-1-6-16(30-14-22)18(24)28-10-5-11-29-19(25)17(31-15-23)7-2-4-9-27-13-21/h16-17H,1-11H2.
What are the key properties of 3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate?
3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate has a molecular weight of 436.42 g/mol, XLogP of 1.53, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate is sourced from PubChem (CID 146514002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).