[(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate

C42H75NO4 — CID 164776891

About [(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate

[(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate (PubChem CID 164776891) has the molecular formula C42H75NO4 and a molecular weight of 658.07 g/mol. Its IUPAC name is [(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate.

Molecular Properties

• Compound Name: [(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate
• PubChem CID: 164776891
• Molecular Formula: C42H75NO4
• Molecular Weight: 658.07 g/mol
• Exact Mass: 657.57
• IUPAC Name: [(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate
• SMILES: CC/C=C\CCCC/C=C\CCCCCCCC(=O)OC[C@H](CCN(C)C)OC(=O)CCCCCCC/C=C\CCCC/C=C\CC
• InChI: InChI=1S/C42H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-40(37-38-43(3)4)47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,19-22,40H,5-6,11-18,23-39H2,1-4H3/b9-7-,10-8-,21-19-,22-20-/t40-/m0/s1
• InChIKey: XKXYXFMSHIRVFR-DTLUIQGZSA-N
• XLogP: 12.02
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.07
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate?

The IUPAC name of [(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate (CID 164776891) is [(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate.

What is the SMILES notation for [(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate?

The canonical SMILES for [(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate is CC/C=C\CCCC/C=C\CCCCCCCC(=O)OC[C@H](CCN(C)C)OC(=O)CCCCCCC/C=C\CCCC/C=C\CC.

What is the InChIKey of [(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate?

The InChIKey is XKXYXFMSHIRVFR-DTLUIQGZSA-N. The full InChI is InChI=1S/C42H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-40(37-38-43(3)4)47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,19-22,40H,5-6,11-18,23-39H2,1-4H3/b9-7-,10-8-,21-19-,22-20-/t40-/m0/s1.

What are the key properties of [(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate?

[(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate has a molecular weight of 658.07 g/mol, XLogP of 12.02, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(dimethylamino)-2-[(9Z,15Z)-octadeca-9,15-dienoyl]oxybutyl] (9Z,15Z)-octadeca-9,15-dienoate is sourced from PubChem (CID 164776891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).