2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate

C24H40N2O11 — CID 153411308

About 2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate

2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate (PubChem CID 153411308) has the molecular formula C24H40N2O11 and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate
• PubChem CID: 153411308
• Molecular Formula: C24H40N2O11
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.26
• IUPAC Name: 2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCNC(=O)OC(C)COCC(C)OCC(C)OCC(C)OC(=O)NCCOC(=O)C=C
• InChI: InChI=1S/C24H40N2O11/c1-7-21(27)32-11-9-25-23(29)36-19(5)14-31-13-17(3)34-15-18(4)35-16-20(6)37-24(30)26-10-12-33-22(28)8-2/h7-8,17-20H,1-2,9-16H2,3-6H3,(H,25,29)(H,26,30)
• InChIKey: BUMFWDVLNOSEQQ-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 156.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate?

The IUPAC name of 2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate (CID 153411308) is 2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate.

What is the SMILES notation for 2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate?

The canonical SMILES for 2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OC(C)COCC(C)OCC(C)OCC(C)OC(=O)NCCOC(=O)C=C.

What is the InChIKey of 2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate?

The InChIKey is BUMFWDVLNOSEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O11/c1-7-21(27)32-11-9-25-23(29)36-19(5)14-31-13-17(3)34-15-18(4)35-16-20(6)37-24(30)26-10-12-33-22(28)8-2/h7-8,17-20H,1-2,9-16H2,3-6H3,(H,25,29)(H,26,30).

What are the key properties of 2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate?

2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate has a molecular weight of 532.59 g/mol, XLogP of 1.50, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 153411308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).