1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate

C21H32N4O8 — CID 140897905

IUPAC1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate
SMILESCC(COCC(COCC(C)N=C=O)(COCC(C)N=C=O)COCC(C)OC#N)N=C=O
InChIInChI=1S/C21H32N4O8/c1-17(23-14-26)5-29-9-21(10-30-6-18(2)24-15-27,11-31-7-19(3)25-16-28)12-32-8-20(4)33-13-22/h17-20H,5-12H2,1-4H3
InChIKeyILDMYAPTQJYSQC-UHFFFAOYSA-N
MW468.51 g/mol
LogP1.10
Rot. Bonds20

About 1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate

1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate (PubChem CID 140897905) has the molecular formula C21H32N4O8 and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate.

Molecular Properties

Compound Name1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate
PubChem CID140897905
Molecular FormulaC21H32N4O8
Molecular Weight468.51 g/mol
Exact Mass468.22
IUPAC Name1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate
SMILESCC(COCC(COCC(C)N=C=O)(COCC(C)N=C=O)COCC(C)OC#N)N=C=O
InChIInChI=1S/C21H32N4O8/c1-17(23-14-26)5-29-9-21(10-30-6-18(2)24-15-27,11-31-7-19(3)25-16-28)12-32-8-20(4)33-13-22/h17-20H,5-12H2,1-4H3
InChIKeyILDMYAPTQJYSQC-UHFFFAOYSA-N
XLogP1.10
TPSA158.23 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate?
The IUPAC name of 1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate (CID 140897905) is 1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate.
What is the SMILES notation for 1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate?
The canonical SMILES for 1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate is CC(COCC(COCC(C)N=C=O)(COCC(C)N=C=O)COCC(C)OC#N)N=C=O.
What is the InChIKey of 1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate?
The InChIKey is ILDMYAPTQJYSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O8/c1-17(23-14-26)5-29-9-21(10-30-6-18(2)24-15-27,11-31-7-19(3)25-16-28)12-32-8-20(4)33-13-22/h17-20H,5-12H2,1-4H3.
What are the key properties of 1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate?
1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate has a molecular weight of 468.51 g/mol, XLogP of 1.10, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate is sourced from PubChem (CID 140897905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).