[(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate

C130H240N2O12 — CID 167691574

About [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate

[(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate (PubChem CID 167691574) has the molecular formula C130H240N2O12 and a molecular weight of 2023.35 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate
• PubChem CID: 167691574
• Molecular Formula: C130H240N2O12
• Molecular Weight: 2023.35 g/mol
• Exact Mass: 2021.82
• IUPAC Name: [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OCCCCCCCC/C=C\C/C=C\CCCCC)[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.CCCCCCCC/C=C\CCCCCCCCOC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OCCCCCCCC/C=C\CCCCCCCC)[C@H]1OCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C65H123NO6.C65H117NO6/c2*1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-68-63-61(60-71-62(67)55-54-56-66(4)5)72-65(70-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)64(63)69-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h27-32,61,63-65H,6-26,33-60H2,1-5H3;18-23,27-32,61,63-65H,6-17,24-26,33-60H2,1-5H3/b30-27-,31-28-,32-29-;21-18-,22-19-,23-20-,30-27-,31-28-,32-29-/t2*61-,63?,64+,65-/m11/s1
• InChIKey: XAILRFGPXCSUQP-LCCSYAQPSA-N
• XLogP: 38.32
• TPSA: 132.92 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 111
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.35
LogP ≤ 5	38.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate?

The IUPAC name of [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate (CID 167691574) is [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate.

What is the SMILES notation for [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate?

The canonical SMILES for [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OCCCCCCCC/C=C\C/C=C\CCCCC)[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.CCCCCCCC/C=C\CCCCCCCCOC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OCCCCCCCC/C=C\CCCCCCCC)[C@H]1OCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate?

The InChIKey is XAILRFGPXCSUQP-LCCSYAQPSA-N. The full InChI is InChI=1S/C65H123NO6.C65H117NO6/c2*1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-68-63-61(60-71-62(67)55-54-56-66(4)5)72-65(70-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)64(63)69-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h27-32,61,63-65H,6-26,33-60H2,1-5H3;18-23,27-32,61,63-65H,6-17,24-26,33-60H2,1-5H3/b30-27-,31-28-,32-29-;21-18-,22-19-,23-20-,30-27-,31-28-,32-29-/t2*61-,63?,64+,65-/m11/s1.

What are the key properties of [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate?

[(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate has a molecular weight of 2023.35 g/mol, XLogP of 38.32, 111 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate is sourced from PubChem (CID 167691574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).