[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate

C64H115NO9 — CID 138735828

About [2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate

[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate (PubChem CID 138735828) has the molecular formula C64H115NO9 and a molecular weight of 1042.62 g/mol. Its IUPAC name is [2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
• PubChem CID: 138735828
• Molecular Formula: C64H115NO9
• Molecular Weight: 1042.62 g/mol
• Exact Mass: 1041.86
• IUPAC Name: [2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC1OC(COC(=O)CCN(C)C)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C1OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C64H115NO9/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-59(67)72-62-57(56-70-58(66)54-55-65(4)5)71-64(74-61(69)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)63(62)73-60(68)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h27-32,57,62-64H,6-26,33-56H2,1-5H3/b30-27-,31-28-,32-29-
• InChIKey: FUOJTOMDMALVDV-PGEUSFDPSA-N
• XLogP: 17.69
• TPSA: 117.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.62
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate?

The IUPAC name of [2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate (CID 138735828) is [2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1OC(COC(=O)CCN(C)C)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C1OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate?

The InChIKey is FUOJTOMDMALVDV-PGEUSFDPSA-N. The full InChI is InChI=1S/C64H115NO9/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-59(67)72-62-57(56-70-58(66)54-55-65(4)5)71-64(74-61(69)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)63(62)73-60(68)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h27-32,57,62-64H,6-26,33-56H2,1-5H3/b30-27-,31-28-,32-29-.

What are the key properties of [2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate?

[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate has a molecular weight of 1042.62 g/mol, XLogP of 17.69, 53 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 138735828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).