2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate

C17H27N3O6 — CID 159358632

IUPAC2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate
SMILESN#COCCCCCCNC(=O)OCCOC(=O)CCCCCN=C=O
InChIInChI=1S/C17H27N3O6/c18-14-24-11-7-2-1-6-10-20-17(23)26-13-12-25-16(22)8-4-3-5-9-19-15-21/h1-13H2,(H,20,23)
InChIKeyDQBKXHSIALUQSA-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.21
Rot. Bonds16

About 2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate

2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate (PubChem CID 159358632) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate.

Molecular Properties

Compound Name2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate
PubChem CID159358632
Molecular FormulaC17H27N3O6
Molecular Weight369.42 g/mol
Exact Mass369.19
IUPAC Name2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate
SMILESN#COCCCCCCNC(=O)OCCOC(=O)CCCCCN=C=O
InChIInChI=1S/C17H27N3O6/c18-14-24-11-7-2-1-6-10-20-17(23)26-13-12-25-16(22)8-4-3-5-9-19-15-21/h1-13H2,(H,20,23)
InChIKeyDQBKXHSIALUQSA-UHFFFAOYSA-N
XLogP2.21
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
CID 59502567
2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
CID 134398370
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
dichloromethane;1,6-diisocyanatohexane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methoxyethyl N-(6-isocyanatohexyl)carbamate
CID 159237363
2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate
CID 129107800
[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate
CID 121277798
2-prop-2-enoyloxyethyl 7-cyanatoheptanoate
CID 129107802
2-prop-2-enoyloxyethyl 6-cyanatohexanoate
CID 129129909
2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
CID 129129906
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 90087702
6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate
CID 157477355

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate?
The IUPAC name of 2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate (CID 159358632) is 2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate.
What is the SMILES notation for 2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate?
The canonical SMILES for 2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate is N#COCCCCCCNC(=O)OCCOC(=O)CCCCCN=C=O.
What is the InChIKey of 2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate?
The InChIKey is DQBKXHSIALUQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O6/c18-14-24-11-7-2-1-6-10-20-17(23)26-13-12-25-16(22)8-4-3-5-9-19-15-21/h1-13H2,(H,20,23).
What are the key properties of 2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate?
2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate has a molecular weight of 369.42 g/mol, XLogP of 2.21, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate is sourced from PubChem (CID 159358632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).