2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate

C43H81NO7 — CID 171659001

About 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate

2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate (PubChem CID 171659001) has the molecular formula C43H81NO7 and a molecular weight of 724.12 g/mol. Its IUPAC name is 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate.

Molecular Properties

• Compound Name: 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
• PubChem CID: 171659001
• Molecular Formula: C43H81NO7
• Molecular Weight: 724.12 g/mol
• Exact Mass: 723.60
• IUPAC Name: 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCO)CCC(=O)OCCOC(=O)CCC(OCCCCCC)OCCCCCC
• InChI: InChI=1S/C43H81NO7/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-33-44(34-26-27-36-45)35-32-42(47)49-40-39-48-41(46)30-31-43(50-37-28-11-8-5-2)51-38-29-12-9-6-3/h14-15,17-18,43,45H,4-13,16,19-40H2,1-3H3/b15-14-,18-17-
• InChIKey: MIUFXRMSANOAQD-NFYLBXPESA-N
• XLogP: 10.65
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.12
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	1
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 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

The IUPAC name of 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate (CID 171659001) is 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate.

What is the SMILES notation for 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

The canonical SMILES for 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCO)CCC(=O)OCCOC(=O)CCC(OCCCCCC)OCCCCCC.

What is the InChIKey of 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

The InChIKey is MIUFXRMSANOAQD-NFYLBXPESA-N. The full InChI is InChI=1S/C43H81NO7/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-33-44(34-26-27-36-45)35-32-42(47)49-40-39-48-41(46)30-31-43(50-37-28-11-8-5-2)51-38-29-12-9-6-3/h14-15,17-18,43,45H,4-13,16,19-40H2,1-3H3/b15-14-,18-17-.

What are the key properties of 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate has a molecular weight of 724.12 g/mol, XLogP of 10.65, 40 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate is sourced from PubChem (CID 171659001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).