1,2,3-tris(3-isocyanatopropoxy)propane

C15H23N3O6 — CID 19378035

IUPAC1,2,3-tris(3-isocyanatopropoxy)propane
SMILESO=C=NCCCOCC(COCCCN=C=O)OCCCN=C=O
InChIInChI=1S/C15H23N3O6/c19-12-16-4-1-7-22-10-15(24-9-3-6-18-14-21)11-23-8-2-5-17-13-20/h15H,1-11H2
InChIKeyPBLSOOZKCRGAFN-UHFFFAOYSA-N
MW341.36 g/mol
LogP0.58
Rot. Bonds17

About 1,2,3-tris(3-isocyanatopropoxy)propane

1,2,3-tris(3-isocyanatopropoxy)propane (PubChem CID 19378035) has the molecular formula C15H23N3O6 and a molecular weight of 341.36 g/mol. Its IUPAC name is 1,2,3-tris(3-isocyanatopropoxy)propane.

Molecular Properties

Compound Name1,2,3-tris(3-isocyanatopropoxy)propane
PubChem CID19378035
Molecular FormulaC15H23N3O6
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name1,2,3-tris(3-isocyanatopropoxy)propane
SMILESO=C=NCCCOCC(COCCCN=C=O)OCCCN=C=O
InChIInChI=1S/C15H23N3O6/c19-12-16-4-1-7-22-10-15(24-9-3-6-18-14-21)11-23-8-2-5-17-13-20/h15H,1-11H2
InChIKeyPBLSOOZKCRGAFN-UHFFFAOYSA-N
XLogP0.58
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

5-(3-isocyanatopropoxymethyl)undecane
CID 88802607
1-isocyanato-6-(6-isocyanatohexoxy)hexane
CID 139782672
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane
CID 157319406
1-isocyanato-7-propoxyheptane
CID 155127883
4-(2-isocyanatoethyl)-1,7-bis(2-methylpropoxy)heptan-4-ol
CID 151928786
3-[2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol;methane;propane
CID 159117576
1,2-dibutoxyhexane
CID 19805858
5-isocyanatopentoxysilane
CID 123538947
1-isocyanatodotriacontane
CID 87857577

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris(3-isocyanatopropoxy)propane?
The IUPAC name of 1,2,3-tris(3-isocyanatopropoxy)propane (CID 19378035) is 1,2,3-tris(3-isocyanatopropoxy)propane.
What is the SMILES notation for 1,2,3-tris(3-isocyanatopropoxy)propane?
The canonical SMILES for 1,2,3-tris(3-isocyanatopropoxy)propane is O=C=NCCCOCC(COCCCN=C=O)OCCCN=C=O.
What is the InChIKey of 1,2,3-tris(3-isocyanatopropoxy)propane?
The InChIKey is PBLSOOZKCRGAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6/c19-12-16-4-1-7-22-10-15(24-9-3-6-18-14-21)11-23-8-2-5-17-13-20/h15H,1-11H2.
What are the key properties of 1,2,3-tris(3-isocyanatopropoxy)propane?
1,2,3-tris(3-isocyanatopropoxy)propane has a molecular weight of 341.36 g/mol, XLogP of 0.58, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(3-isocyanatopropoxy)propane is sourced from PubChem (CID 19378035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).