2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate

C29H57NO15 — CID 134238129

About 2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate

2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate (PubChem CID 134238129) has the molecular formula C29H57NO15 and a molecular weight of 659.77 g/mol. Its IUPAC name is 2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate.

Molecular Properties

• Compound Name: 2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate
• PubChem CID: 134238129
• Molecular Formula: C29H57NO15
• Molecular Weight: 659.77 g/mol
• Exact Mass: 659.37
• IUPAC Name: 2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate
• SMILES: O=CCCNC(=O)OCC(COCCOCC(COCCCO)OCCCO)OCCOCC(COCCCO)OCCCO
• InChI: InChI=1S/C29H57NO15/c31-7-1-6-30-29(36)45-25-28(44-19-18-41-23-27(43-15-5-11-35)21-38-13-3-9-33)24-40-17-16-39-22-26(42-14-4-10-34)20-37-12-2-8-32/h7,26-28,32-35H,1-6,8-25H2,(H,30,36)
• InChIKey: CZNQVQUIXFNSQU-UHFFFAOYSA-N
• XLogP: -0.93
• TPSA: 210.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.77
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate?

The IUPAC name of 2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate (CID 134238129) is 2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate.

What is the SMILES notation for 2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate?

The canonical SMILES for 2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate is O=CCCNC(=O)OCC(COCCOCC(COCCCO)OCCCO)OCCOCC(COCCCO)OCCCO.

What is the InChIKey of 2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate?

The InChIKey is CZNQVQUIXFNSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO15/c31-7-1-6-30-29(36)45-25-28(44-19-18-41-23-27(43-15-5-11-35)21-38-13-3-9-33)24-40-17-16-39-22-26(42-14-4-10-34)20-37-12-2-8-32/h7,26-28,32-35H,1-6,8-25H2,(H,30,36).

What are the key properties of 2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate?

2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate has a molecular weight of 659.77 g/mol, XLogP of -0.93, 36 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[2-[2,3-bis(3-hydroxypropoxy)propoxy]ethoxy]propyl N-(3-oxopropyl)carbamate is sourced from PubChem (CID 134238129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).