2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate

C21H27N3O10 — CID 22892435

About 2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate

2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate (PubChem CID 22892435) has the molecular formula C21H27N3O10 and a molecular weight of 481.46 g/mol. Its IUPAC name is 2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate.

Molecular Properties

• Compound Name: 2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
• PubChem CID: 22892435
• Molecular Formula: C21H27N3O10
• Molecular Weight: 481.46 g/mol
• Exact Mass: 481.17
• IUPAC Name: 2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
• SMILES: C=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O
• InChI: InChI=1S/C21H27N3O10/c1-4-18(27)32-11-16(12-33-19(28)15(2)3)34-21(30)23-9-10-31-20(29)17(24-14-26)7-5-6-8-22-13-25/h4,16-17H,1-2,5-12H2,3H3,(H,23,30)
• InChIKey: GRRLDLJMKWDCCS-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 176.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.46
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate?

The IUPAC name of 2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate (CID 22892435) is 2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate.

What is the SMILES notation for 2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate?

The canonical SMILES for 2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate is C=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O.

What is the InChIKey of 2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate?

The InChIKey is GRRLDLJMKWDCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O10/c1-4-18(27)32-11-16(12-33-19(28)15(2)3)34-21(30)23-9-10-31-20(29)17(24-14-26)7-5-6-8-22-13-25/h4,16-17H,1-2,5-12H2,3H3,(H,23,30).

What are the key properties of 2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate?

2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate has a molecular weight of 481.46 g/mol, XLogP of 0.68, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate is sourced from PubChem (CID 22892435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).