tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C42H81NO17 — CID 165098643

About tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 165098643) has the molecular formula C42H81NO17 and a molecular weight of 872.10 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
• PubChem CID: 165098643
• Molecular Formula: C42H81NO17
• Molecular Weight: 872.10 g/mol
• Exact Mass: 871.55
• IUPAC Name: tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
• SMILES: CC(C)(C)OC(=O)CCOCCCCCOCCO.CC(C)(C)OC(=O)CCOCCN(CCOCCO)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H35NO7.C14H28O5.C10H18O5/c1-17(2,3)25-15(21)7-11-23-12-8-19(9-13-24-14-10-20)16(22)26-18(4,5)6;1-14(2,3)19-13(16)7-11-17-9-5-4-6-10-18-12-8-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h20H,7-14H2,1-6H3;15H,4-12H2,1-3H3;1-6H3
• InChIKey: XYBGSGOQAMIFTK-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 221.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.10
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?

The IUPAC name of tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 165098643) is tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

What is the SMILES notation for tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?

The canonical SMILES for tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)CCOCCCCCOCCO.CC(C)(C)OC(=O)CCOCCN(CCOCCO)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?

The InChIKey is XYBGSGOQAMIFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO7.C14H28O5.C10H18O5/c1-17(2,3)25-15(21)7-11-23-12-8-19(9-13-24-14-10-20)16(22)26-18(4,5)6;1-14(2,3)19-13(16)7-11-17-9-5-4-6-10-18-12-8-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h20H,7-14H2,1-6H3;15H,4-12H2,1-3H3;1-6H3.

What are the key properties of tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?

tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 872.10 g/mol, XLogP of 6.77, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoate;tert-butyl 3-[5-(2-hydroxyethoxy)pentoxy]propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 165098643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).