1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane

C21H32N4O8 — CID 137476685

IUPAC1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane
SMILESCC(COCC(COCC(C)N=C=O)(COCC(C)N=C=O)COCC(C)N=C=O)N=C=O
InChIInChI=1S/C21H32N4O8/c1-17(22-13-26)5-30-9-21(10-31-6-18(2)23-14-27,11-32-7-19(3)24-15-28)12-33-8-20(4)25-16-29/h17-20H,5-12H2,1-4H3
InChIKeyWOHRXDJJOYUDJF-UHFFFAOYSA-N
MW468.51 g/mol
LogP0.94
Rot. Bonds20

About 1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane

1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane (PubChem CID 137476685) has the molecular formula C21H32N4O8 and a molecular weight of 468.51 g/mol. Its IUPAC name is 1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane.

Molecular Properties

Compound Name1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane
PubChem CID137476685
Molecular FormulaC21H32N4O8
Molecular Weight468.51 g/mol
Exact Mass468.22
IUPAC Name1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane
SMILESCC(COCC(COCC(C)N=C=O)(COCC(C)N=C=O)COCC(C)N=C=O)N=C=O
InChIInChI=1S/C21H32N4O8/c1-17(22-13-26)5-30-9-21(10-31-6-18(2)23-14-27,11-32-7-19(3)24-15-28)12-33-8-20(4)25-16-29/h17-20H,5-12H2,1-4H3
InChIKeyWOHRXDJJOYUDJF-UHFFFAOYSA-N
XLogP0.94
TPSA154.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-Isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propoxy]propan-2-yl cyanate
CID 140897905
1-[3-(2-Isocyanatopropoxy)-2-(2-isocyanatopropoxymethyl)-2-methylpropoxy]propan-2-yl cyanate;methane
CID 160653001
1,3-Bis[2-(2-isocyanatoethoxy)ethoxy]-2,2-bis[2-(2-isocyanatoethoxy)ethoxymethyl]propane
CID 164715199
[3-(2-Isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate
CID 161166988

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane?
The IUPAC name of 1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane (CID 137476685) is 1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane.
What is the SMILES notation for 1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane?
The canonical SMILES for 1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane is CC(COCC(COCC(C)N=C=O)(COCC(C)N=C=O)COCC(C)N=C=O)N=C=O.
What is the InChIKey of 1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane?
The InChIKey is WOHRXDJJOYUDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O8/c1-17(22-13-26)5-30-9-21(10-31-6-18(2)23-14-27,11-32-7-19(3)24-15-28)12-33-8-20(4)25-16-29/h17-20H,5-12H2,1-4H3.
What are the key properties of 1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane?
1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane has a molecular weight of 468.51 g/mol, XLogP of 0.94, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane is sourced from PubChem (CID 137476685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).