[(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate

C41H71NO6 — CID 164815641

About [(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate

[(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 164815641) has the molecular formula C41H71NO6 and a molecular weight of 674.02 g/mol. Its IUPAC name is [(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
• PubChem CID: 164815641
• Molecular Formula: C41H71NO6
• Molecular Weight: 674.02 g/mol
• Exact Mass: 673.53
• IUPAC Name: [(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCN(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCC
• InChI: InChI=1S/C41H71NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-32-39(43)46-36-38(37-47-40(44)34-31-35-42(3)4)48-41(45)33-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h9-12,15-18,38H,5-8,13-14,19-37H2,1-4H3/b11-9-,12-10-,17-15-,18-16-/t38-/m1/s1
• InChIKey: LUYPODZZGULEQZ-CNQBSTPUSA-N
• XLogP: 10.39
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.02
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The IUPAC name of [(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate (CID 164815641) is [(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The canonical SMILES for [(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCN(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCC.

What is the InChIKey of [(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The InChIKey is LUYPODZZGULEQZ-CNQBSTPUSA-N. The full InChI is InChI=1S/C41H71NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-32-39(43)46-36-38(37-47-40(44)34-31-35-42(3)4)48-41(45)33-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h9-12,15-18,38H,5-8,13-14,19-37H2,1-4H3/b11-9-,12-10-,17-15-,18-16-/t38-/m1/s1.

What are the key properties of [(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

[(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 674.02 g/mol, XLogP of 10.39, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 164815641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).