3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate

C56H109NO7 — CID 178070097

About 3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate

3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate (PubChem CID 178070097) has the molecular formula C56H109NO7 and a molecular weight of 908.49 g/mol. Its IUPAC name is 3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate.

Molecular Properties

• Compound Name: 3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate
• PubChem CID: 178070097
• Molecular Formula: C56H109NO7
• Molecular Weight: 908.49 g/mol
• Exact Mass: 907.82
• IUPAC Name: 3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(O)CCCCN(CCO)CCCCCC(=O)OCCC(OCCC(CCCC)CCCC)OCCC(CCCC)CCCC
• InChI: InChI=1S/C56H109NO7/c1-6-11-16-17-18-19-20-21-22-23-24-25-26-27-28-34-48-61-54(59)40-31-33-45-57(46-47-58)44-32-29-30-39-55(60)62-51-43-56(63-49-41-52(35-12-7-2)36-13-8-3)64-50-42-53(37-14-9-4)38-15-10-5/h18-19,21-22,52-54,56,58-59H,6-17,20,23-51H2,1-5H3/b19-18-,22-21-
• InChIKey: BOJVSOZFLDNNPI-VYEFPUSRSA-N
• XLogP: 15.23
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.49
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate?

The IUPAC name of 3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate (CID 178070097) is 3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate.

What is the SMILES notation for 3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate?

The canonical SMILES for 3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(O)CCCCN(CCO)CCCCCC(=O)OCCC(OCCC(CCCC)CCCC)OCCC(CCCC)CCCC.

What is the InChIKey of 3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate?

The InChIKey is BOJVSOZFLDNNPI-VYEFPUSRSA-N. The full InChI is InChI=1S/C56H109NO7/c1-6-11-16-17-18-19-20-21-22-23-24-25-26-27-28-34-48-61-54(59)40-31-33-45-57(46-47-58)44-32-29-30-39-55(60)62-51-43-56(63-49-41-52(35-12-7-2)36-13-8-3)64-50-42-53(37-14-9-4)38-15-10-5/h18-19,21-22,52-54,56,58-59H,6-17,20,23-51H2,1-5H3/b19-18-,22-21-.

What are the key properties of 3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate?

3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate has a molecular weight of 908.49 g/mol, XLogP of 15.23, 52 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate is sourced from PubChem (CID 178070097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).