2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate

C44H86N2O9 — CID 176739657

About 2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate

2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate (PubChem CID 176739657) has the molecular formula C44H86N2O9 and a molecular weight of 787.18 g/mol. Its IUPAC name is 2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate
• PubChem CID: 176739657
• Molecular Formula: C44H86N2O9
• Molecular Weight: 787.18 g/mol
• Exact Mass: 786.63
• IUPAC Name: 2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate
• SMILES: CCCCCCCCCCCCCCOCC(CNC(=O)CCN(CCC(=O)OCCOC)CCC(=O)OOC)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H86N2O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-35-52-40-41(53-36-28-26-24-22-20-18-16-14-12-10-8-6-2)39-45-42(47)29-32-46(34-31-44(49)55-51-4)33-30-43(48)54-38-37-50-3/h41H,5-40H2,1-4H3,(H,45,47)
• InChIKey: FPRRUCREVLGPMQ-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 121.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.18
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate?

The IUPAC name of 2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate (CID 176739657) is 2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate.

What is the SMILES notation for 2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate?

The canonical SMILES for 2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate is CCCCCCCCCCCCCCOCC(CNC(=O)CCN(CCC(=O)OCCOC)CCC(=O)OOC)OCCCCCCCCCCCCCC.

What is the InChIKey of 2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate?

The InChIKey is FPRRUCREVLGPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86N2O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-35-52-40-41(53-36-28-26-24-22-20-18-16-14-12-10-8-6-2)39-45-42(47)29-32-46(34-31-44(49)55-51-4)33-30-43(48)54-38-37-50-3/h41H,5-40H2,1-4H3,(H,45,47).

What are the key properties of 2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate?

2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate has a molecular weight of 787.18 g/mol, XLogP of 9.67, 44 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]-(3-methylperoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 176739657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).