1-isocyanato-6-(6-isocyanatohexoxy)hexane

C14H24N2O3 — CID 139782672

IUPAC1-isocyanato-6-(6-isocyanatohexoxy)hexane
SMILESO=C=NCCCCCCOCCCCCCN=C=O
InChIInChI=1S/C14H24N2O3/c17-13-15-9-5-1-3-7-11-19-12-8-4-2-6-10-16-14-18/h1-12H2
InChIKeyXJWSHDMICZNVIZ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.80
Rot. Bonds14

About 1-isocyanato-6-(6-isocyanatohexoxy)hexane

1-isocyanato-6-(6-isocyanatohexoxy)hexane (PubChem CID 139782672) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-isocyanato-6-(6-isocyanatohexoxy)hexane.

Molecular Properties

Compound Name1-isocyanato-6-(6-isocyanatohexoxy)hexane
PubChem CID139782672
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name1-isocyanato-6-(6-isocyanatohexoxy)hexane
SMILESO=C=NCCCCCCOCCCCCCN=C=O
InChIInChI=1S/C14H24N2O3/c17-13-15-9-5-1-3-7-11-19-12-8-4-2-6-10-16-14-18/h1-12H2
InChIKeyXJWSHDMICZNVIZ-UHFFFAOYSA-N
XLogP2.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-7-propoxyheptane
CID 155127883
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,15-diisocyanatopentadecane
CID 14454785
5-isocyanatopentoxysilane
CID 123538947
25-isocyanatopentacosyl dihydrogen phosphate
CID 87681841
27-isocyanatoheptacosyl dihydrogen phosphate
CID 87686114
19-isocyanatononadecyl dihydrogen phosphate
CID 87681866
34-isocyanatotetratriacontyl dihydrogen phosphate
CID 87682283
1-isocyanato-8-prop-1-enoxyoctane
CID 151373241
1-isocyanato-4-(trifluoromethoxy)butane
CID 91926873
10-isocyanatodecoxybenzene
CID 18431201

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-6-(6-isocyanatohexoxy)hexane?
The IUPAC name of 1-isocyanato-6-(6-isocyanatohexoxy)hexane (CID 139782672) is 1-isocyanato-6-(6-isocyanatohexoxy)hexane.
What is the SMILES notation for 1-isocyanato-6-(6-isocyanatohexoxy)hexane?
The canonical SMILES for 1-isocyanato-6-(6-isocyanatohexoxy)hexane is O=C=NCCCCCCOCCCCCCN=C=O.
What is the InChIKey of 1-isocyanato-6-(6-isocyanatohexoxy)hexane?
The InChIKey is XJWSHDMICZNVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c17-13-15-9-5-1-3-7-11-19-12-8-4-2-6-10-16-14-18/h1-12H2.
What are the key properties of 1-isocyanato-6-(6-isocyanatohexoxy)hexane?
1-isocyanato-6-(6-isocyanatohexoxy)hexane has a molecular weight of 268.36 g/mol, XLogP of 2.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-6-(6-isocyanatohexoxy)hexane is sourced from PubChem (CID 139782672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).