2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate

C16H18N4O8 — CID 146514007

IUPAC2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate
SMILESN#COCCCC(OC#N)C(=O)OCCOC(=O)C(CCCOC#N)OC#N
InChIInChI=1S/C16H18N4O8/c17-9-23-5-1-3-13(27-11-19)15(21)25-7-8-26-16(22)14(28-12-20)4-2-6-24-10-18/h13-14H,1-8H2
InChIKeyVSIMWSUIWXNAPY-UHFFFAOYSA-N
MW394.34 g/mol
LogP0.36
Rot. Bonds15

About 2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate

2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate (PubChem CID 146514007) has the molecular formula C16H18N4O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is 2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate.

Molecular Properties

Compound Name2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate
PubChem CID146514007
Molecular FormulaC16H18N4O8
Molecular Weight394.34 g/mol
Exact Mass394.11
IUPAC Name2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate
SMILESN#COCCCC(OC#N)C(=O)OCCOC(=O)C(CCCOC#N)OC#N
InChIInChI=1S/C16H18N4O8/c17-9-23-5-1-3-13(27-11-19)15(21)25-7-8-26-16(22)14(28-12-20)4-2-6-24-10-18/h13-14H,1-8H2
InChIKeyVSIMWSUIWXNAPY-UHFFFAOYSA-N
XLogP0.36
TPSA184.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 50.36
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
3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate
CID 146514002
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
2-cyanatooctanoic acid
CID 146513999
3-cyanatopropyl prop-2-enoate
CID 54399248
2-cyanatoethyl 2-hydroxyprop-2-enoate
CID 171814373
4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate
CID 21429616
[8-cyanato-4-(isocyanatomethyl)octyl] cyanate
CID 176726503
2-prop-2-enoyloxyethyl 7-cyanatoheptanoate
CID 129107802
2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
CID 129129906

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate?
The IUPAC name of 2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate (CID 146514007) is 2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate.
What is the SMILES notation for 2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate?
The canonical SMILES for 2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate is N#COCCCC(OC#N)C(=O)OCCOC(=O)C(CCCOC#N)OC#N.
What is the InChIKey of 2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate?
The InChIKey is VSIMWSUIWXNAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O8/c17-9-23-5-1-3-13(27-11-19)15(21)25-7-8-26-16(22)14(28-12-20)4-2-6-24-10-18/h13-14H,1-8H2.
What are the key properties of 2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate?
2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate has a molecular weight of 394.34 g/mol, XLogP of 0.36, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate is sourced from PubChem (CID 146514007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).