2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

C44H78N2O5 — CID 155015588

About 2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 155015588) has the molecular formula C44H78N2O5 and a molecular weight of 715.12 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 155015588
• Molecular Formula: C44H78N2O5
• Molecular Weight: 715.12 g/mol
• Exact Mass: 714.59
• IUPAC Name: 2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCC/C=C/C=C/CCCCC)C(=O)CCCN(C)C
• InChI: InChI=1S/C44H78N2O5/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-44(49)51-41-39-46(42(47)34-33-37-45(3)4)38-40-50-43(48)35-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h13-16,18-21H,5-12,17,22-41H2,1-4H3/b15-13-,16-14+,20-19-,21-18+
• InChIKey: MUOBDADYOROITJ-YPHOGWQISA-N
• XLogP: 11.09
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.12
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of 2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 155015588) is 2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for 2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for 2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCC/C=C/C=C/CCCCC)C(=O)CCCN(C)C.

What is the InChIKey of 2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is MUOBDADYOROITJ-YPHOGWQISA-N. The full InChI is InChI=1S/C44H78N2O5/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-44(49)51-41-39-46(42(47)34-33-37-45(3)4)38-40-50-43(48)35-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h13-16,18-21H,5-12,17,22-41H2,1-4H3/b15-13-,16-14+,20-19-,21-18+.

What are the key properties of 2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 715.12 g/mol, XLogP of 11.09, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 155015588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).