1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane

C24H55N3O6 — CID 160653001

IUPAC1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane
SMILESC.C.C.C.C.C.C.CC(COCC(C)(COCC(C)N=C=O)COCC(C)OC#N)N=C=O
InChIInChI=1S/C17H27N3O6.7CH4/c1-14(19-12-21)5-23-8-17(4,9-24-6-15(2)20-13-22)10-25-7-16(3)26-11-18;;;;;;;/h14-16H,5-10H2,1-4H3;7*1H4
InChIKeyRKQYRPJXDAHQSF-UHFFFAOYSA-N
MW481.72 g/mol
LogP5.83
Rot. Bonds15

About 1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane

1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane (PubChem CID 160653001) has the molecular formula C24H55N3O6 and a molecular weight of 481.72 g/mol. Its IUPAC name is 1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane.

Molecular Properties

Compound Name1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane
PubChem CID160653001
Molecular FormulaC24H55N3O6
Molecular Weight481.72 g/mol
Exact Mass481.41
IUPAC Name1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane
SMILESC.C.C.C.C.C.C.CC(COCC(C)(COCC(C)N=C=O)COCC(C)OC#N)N=C=O
InChIInChI=1S/C17H27N3O6.7CH4/c1-14(19-12-21)5-23-8-17(4,9-24-6-15(2)20-13-22)10-25-7-16(3)26-11-18;;;;;;;/h14-16H,5-10H2,1-4H3;7*1H4
InChIKeyRKQYRPJXDAHQSF-UHFFFAOYSA-N
XLogP5.83
TPSA119.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane?
The IUPAC name of 1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane (CID 160653001) is 1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane.
What is the SMILES notation for 1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane?
The canonical SMILES for 1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane is C.C.C.C.C.C.C.CC(COCC(C)(COCC(C)N=C=O)COCC(C)OC#N)N=C=O.
What is the InChIKey of 1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane?
The InChIKey is RKQYRPJXDAHQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O6.7CH4/c1-14(19-12-21)5-23-8-17(4,9-24-6-15(2)20-13-22)10-25-7-16(3)26-11-18;;;;;;;/h14-16H,5-10H2,1-4H3;7*1H4.
What are the key properties of 1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane?
1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane has a molecular weight of 481.72 g/mol, XLogP of 5.83, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane is sourced from PubChem (CID 160653001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).