2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate

C22H40N2O9Si2 — CID 140879603

About 2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate

2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate (PubChem CID 140879603) has the molecular formula C22H40N2O9Si2 and a molecular weight of 532.74 g/mol. Its IUPAC name is 2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate
• PubChem CID: 140879603
• Molecular Formula: C22H40N2O9Si2
• Molecular Weight: 532.74 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOC(=O)NCCC[Si](C)(C)O[Si](C)(C)CCCNC(=O)OCCOC(=O)C=C
• InChI: InChI=1S/C22H40N2O9Si2/c1-7-19(25)29-13-15-31-21(27)23-11-9-17-34(3,4)33-35(5,6)18-10-12-24-22(28)32-16-14-30-20(26)8-2/h7-8H,1-2,9-18H2,3-6H3,(H,23,27)(H,24,28)
• InChIKey: KXTLRECNPMLCDG-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 138.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.74
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate?

The IUPAC name of 2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate (CID 140879603) is 2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)NCCC[Si](C)(C)O[Si](C)(C)CCCNC(=O)OCCOC(=O)C=C.

What is the InChIKey of 2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate?

The InChIKey is KXTLRECNPMLCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O9Si2/c1-7-19(25)29-13-15-31-21(27)23-11-9-17-34(3,4)33-35(5,6)18-10-12-24-22(28)32-16-14-30-20(26)8-2/h7-8H,1-2,9-18H2,3-6H3,(H,23,27)(H,24,28).

What are the key properties of 2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate?

2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate has a molecular weight of 532.74 g/mol, XLogP of 3.10, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 140879603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).