2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid

C88H174N4O15 — CID 165018686

About 2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid

2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid (PubChem CID 165018686) has the molecular formula C88H174N4O15 and a molecular weight of 1528.37 g/mol. Its IUPAC name is 2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid.

Molecular Properties

• Compound Name: 2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid
• PubChem CID: 165018686
• Molecular Formula: C88H174N4O15
• Molecular Weight: 1528.37 g/mol
• Exact Mass: 1527.30
• IUPAC Name: 2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid
• SMILES: CCCCCCC(CCCC)COC(=O)CCCC(CCCCCC)OC(=O)OCCN(CCO)CCN(CC)CC.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCC(=O)OCC(CCCC)CCCCCC)CCN(CC)CC
• InChI: InChI=1S/C44H86N2O7.C34H68N2O6.C10H20O2/c1-7-13-17-20-21-22-25-31-42(47)50-37-35-46(34-33-45(11-5)12-6)36-38-51-44(49)53-41(29-24-19-15-9-3)30-26-32-43(48)52-39-40(27-16-10-4)28-23-18-14-8-2;1-6-11-14-16-20-31(19-13-8-3)30-41-33(38)23-18-22-32(21-17-15-12-7-2)42-34(39)40-29-27-36(26-28-37)25-24-35(9-4)10-5;1-2-3-4-5-6-7-8-9-10(11)12/h40-41H,7-39H2,1-6H3;31-32,37H,6-30H2,1-5H3;2-9H2,1H3,(H,11,12)
• InChIKey: KVAHAWKFDOOKRZ-UHFFFAOYSA-N
• XLogP: 22.11
• TPSA: 220.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 77
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.37
LogP ≤ 5	22.11
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 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid?

The IUPAC name of 2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid (CID 165018686) is 2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid.

What is the SMILES notation for 2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid?

The canonical SMILES for 2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid is CCCCCCC(CCCC)COC(=O)CCCC(CCCCCC)OC(=O)OCCN(CCO)CCN(CC)CC.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCC(=O)OCC(CCCC)CCCCCC)CCN(CC)CC.

What is the InChIKey of 2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid?

The InChIKey is KVAHAWKFDOOKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86N2O7.C34H68N2O6.C10H20O2/c1-7-13-17-20-21-22-25-31-42(47)50-37-35-46(34-33-45(11-5)12-6)36-38-51-44(49)53-41(29-24-19-15-9-3)30-26-32-43(48)52-39-40(27-16-10-4)28-23-18-14-8-2;1-6-11-14-16-20-31(19-13-8-3)30-41-33(38)23-18-22-32(21-17-15-12-7-2)42-34(39)40-29-27-36(26-28-37)25-24-35(9-4)10-5;1-2-3-4-5-6-7-8-9-10(11)12/h40-41H,7-39H2,1-6H3;31-32,37H,6-30H2,1-5H3;2-9H2,1H3,(H,11,12).

What are the key properties of 2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid?

2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid has a molecular weight of 1528.37 g/mol, XLogP of 22.11, 77 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid is sourced from PubChem (CID 165018686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).