2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid

C94H186N4O15 — CID 162111681

About 2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid

2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid (PubChem CID 162111681) has the molecular formula C94H186N4O15 and a molecular weight of 1612.53 g/mol. Its IUPAC name is 2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid.

Molecular Properties

• Compound Name: 2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid
• PubChem CID: 162111681
• Molecular Formula: C94H186N4O15
• Molecular Weight: 1612.53 g/mol
• Exact Mass: 1611.39
• IUPAC Name: 2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid
• SMILES: CCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCC)OC(=O)OCCN(CCO)CCN(CC)CC.CCCCCCCC(=O)O.CCCCCCCC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCN(CC)CC
• InChI: InChI=1S/C47H92N2O7.C39H78N2O6.C8H16O2/c1-7-13-17-22-28-34-45(50)53-40-38-49(37-36-48(11-5)12-6)39-41-54-47(52)56-44(32-26-19-15-9-3)33-27-23-20-21-24-29-35-46(51)55-42-43(30-16-10-4)31-25-18-14-8-2;1-6-11-14-20-25-36(24-13-8-3)35-46-38(43)28-23-19-17-16-18-22-27-37(26-21-15-12-7-2)47-39(44)45-34-32-41(31-33-42)30-29-40(9-4)10-5;1-2-3-4-5-6-7-8(9)10/h43-44H,7-42H2,1-6H3;36-37,42H,6-35H2,1-5H3;2-7H2,1H3,(H,9,10)
• InChIKey: ZGFRTQNQWGZRJS-UHFFFAOYSA-N
• XLogP: 24.45
• TPSA: 220.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 83
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.53
LogP ≤ 5	24.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid?

The IUPAC name of 2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid (CID 162111681) is 2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid.

What is the SMILES notation for 2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid?

The canonical SMILES for 2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid is CCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCC)OC(=O)OCCN(CCO)CCN(CC)CC.CCCCCCCC(=O)O.CCCCCCCC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCN(CC)CC.

What is the InChIKey of 2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid?

The InChIKey is ZGFRTQNQWGZRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92N2O7.C39H78N2O6.C8H16O2/c1-7-13-17-22-28-34-45(50)53-40-38-49(37-36-48(11-5)12-6)39-41-54-47(52)56-44(32-26-19-15-9-3)33-27-23-20-21-24-29-35-46(51)55-42-43(30-16-10-4)31-25-18-14-8-2;1-6-11-14-20-25-36(24-13-8-3)35-46-38(43)28-23-19-17-16-18-22-27-37(26-21-15-12-7-2)47-39(44)45-34-32-41(31-33-42)30-29-40(9-4)10-5;1-2-3-4-5-6-7-8(9)10/h43-44H,7-42H2,1-6H3;36-37,42H,6-35H2,1-5H3;2-7H2,1H3,(H,9,10).

What are the key properties of 2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid?

2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid has a molecular weight of 1612.53 g/mol, XLogP of 24.45, 83 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid is sourced from PubChem (CID 162111681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).