2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate

C24H39N3O10 — CID 91198452

About 2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate

2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate (PubChem CID 91198452) has the molecular formula C24H39N3O10 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate.

Molecular Properties

• Compound Name: 2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
• PubChem CID: 91198452
• Molecular Formula: C24H39N3O10
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.26
• IUPAC Name: 2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
• SMILES: C=C(C)C(O)OC(C)COCCCOCC(C)OC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O
• InChI: InChI=1S/C24H39N3O10/c1-18(2)22(30)36-19(3)14-33-11-7-12-34-15-20(4)37-24(32)26-10-13-35-23(31)21(27-17-29)8-5-6-9-25-16-28/h19-22,30H,1,5-15H2,2-4H3,(H,26,32)
• InChIKey: JGPGJRAVTUHVEK-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 171.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate?

The IUPAC name of 2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate (CID 91198452) is 2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate.

What is the SMILES notation for 2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate?

The canonical SMILES for 2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate is C=C(C)C(O)OC(C)COCCCOCC(C)OC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O.

What is the InChIKey of 2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate?

The InChIKey is JGPGJRAVTUHVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O10/c1-18(2)22(30)36-19(3)14-33-11-7-12-34-15-20(4)37-24(32)26-10-13-35-23(31)21(27-17-29)8-5-6-9-25-16-28/h19-22,30H,1,5-15H2,2-4H3,(H,26,32).

What are the key properties of 2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate?

2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate has a molecular weight of 529.59 g/mol, XLogP of 1.58, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate is sourced from PubChem (CID 91198452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).