[3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate

C21H24N4O12 — CID 161166988

IUPAC[3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate
SMILESCC(N=C=O)C(=O)OCC(COC(=O)C(C)N=C=O)(COC(=O)C(C)N=C=O)COC(=O)C(C)N=C=O
InChIInChI=1S/C21H24N4O12/c1-13(22-9-26)17(30)34-5-21(6-35-18(31)14(2)23-10-27,7-36-19(32)15(3)24-11-28)8-37-20(33)16(4)25-12-29/h13-16H,5-8H2,1-4H3
InChIKeyABBNYCHTTMLTLD-UHFFFAOYSA-N
MW524.44 g/mol
LogP-0.96
Rot. Bonds16

About [3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate

[3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate (PubChem CID 161166988) has the molecular formula C21H24N4O12 and a molecular weight of 524.44 g/mol. Its IUPAC name is [3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate.

Molecular Properties

Compound Name[3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate
PubChem CID161166988
Molecular FormulaC21H24N4O12
Molecular Weight524.44 g/mol
Exact Mass524.14
IUPAC Name[3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate
SMILESCC(N=C=O)C(=O)OCC(COC(=O)C(C)N=C=O)(COC(=O)C(C)N=C=O)COC(=O)C(C)N=C=O
InChIInChI=1S/C21H24N4O12/c1-13(22-9-26)17(30)34-5-21(6-35-18(31)14(2)23-10-27,7-36-19(32)15(3)24-11-28)8-37-20(33)16(4)25-12-29/h13-16H,5-8H2,1-4H3
InChIKeyABBNYCHTTMLTLD-UHFFFAOYSA-N
XLogP-0.96
TPSA222.92 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.44
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 [3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate?
The IUPAC name of [3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate (CID 161166988) is [3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate.
What is the SMILES notation for [3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate?
The canonical SMILES for [3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate is CC(N=C=O)C(=O)OCC(COC(=O)C(C)N=C=O)(COC(=O)C(C)N=C=O)COC(=O)C(C)N=C=O.
What is the InChIKey of [3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate?
The InChIKey is ABBNYCHTTMLTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O12/c1-13(22-9-26)17(30)34-5-21(6-35-18(31)14(2)23-10-27,7-36-19(32)15(3)24-11-28)8-37-20(33)16(4)25-12-29/h13-16H,5-8H2,1-4H3.
What are the key properties of [3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate?
[3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate has a molecular weight of 524.44 g/mol, XLogP of -0.96, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-isocyanatopropanoyloxy)-2,2-bis(2-isocyanatopropanoyloxymethyl)propyl] 2-isocyanatopropanoate is sourced from PubChem (CID 161166988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).