ethyl 2,6-dicyanatohexanoate

C10H14N2O4 — CID 118634131

IUPACethyl 2,6-dicyanatohexanoate
SMILESCCOC(=O)C(CCCCOC#N)OC#N
InChIInChI=1S/C10H14N2O4/c1-2-15-10(13)9(16-8-12)5-3-4-6-14-7-11/h9H,2-6H2,1H3
InChIKeyHHWCOFKURFCHPL-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.08
Rot. Bonds8

About ethyl 2,6-dicyanatohexanoate

ethyl 2,6-dicyanatohexanoate (PubChem CID 118634131) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl 2,6-dicyanatohexanoate.

Molecular Properties

Compound Nameethyl 2,6-dicyanatohexanoate
PubChem CID118634131
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Nameethyl 2,6-dicyanatohexanoate
SMILESCCOC(=O)C(CCCCOC#N)OC#N
InChIInChI=1S/C10H14N2O4/c1-2-15-10(13)9(16-8-12)5-3-4-6-14-7-11/h9H,2-6H2,1H3
InChIKeyHHWCOFKURFCHPL-UHFFFAOYSA-N
XLogP1.08
TPSA92.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate
CID 146514002
2-cyanatoethyl 2,6-dicyanatohexanoate
CID 139335827
2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate
CID 146514007
1-cyanatopropyl 2,5-dicyanatopentanoate
CID 146513957
2-cyanatooctanoic acid
CID 146513999
2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate
CID 146513939
ethyl 2-methoxybutanoate
CID 59767959
methyl 2-methoxyheptanoate
CID 87952097
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 2-butanoyloxyheptanoate
CID 134605685
octadecyl 2-phosphanyloxyhexanoate
CID 19783946
ethyl 8-cyano-2-sulfanyloctanoate
CID 88808896

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dicyanatohexanoate?
The IUPAC name of ethyl 2,6-dicyanatohexanoate (CID 118634131) is ethyl 2,6-dicyanatohexanoate.
What is the SMILES notation for ethyl 2,6-dicyanatohexanoate?
The canonical SMILES for ethyl 2,6-dicyanatohexanoate is CCOC(=O)C(CCCCOC#N)OC#N.
What is the InChIKey of ethyl 2,6-dicyanatohexanoate?
The InChIKey is HHWCOFKURFCHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-15-10(13)9(16-8-12)5-3-4-6-14-7-11/h9H,2-6H2,1H3.
What are the key properties of ethyl 2,6-dicyanatohexanoate?
ethyl 2,6-dicyanatohexanoate has a molecular weight of 226.23 g/mol, XLogP of 1.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dicyanatohexanoate is sourced from PubChem (CID 118634131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).