[2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C59H105NO9 — CID 146663734

About [2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 146663734) has the molecular formula C59H105NO9 and a molecular weight of 972.49 g/mol. Its IUPAC name is [2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 146663734
• Molecular Formula: C59H105NO9
• Molecular Weight: 972.49 g/mol
• Exact Mass: 971.78
• IUPAC Name: [2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC(CCCCCCCC)OC(=O)OCCCN(CC)CC
• InChI: InChI=1S/C59H105NO9/c1-6-11-14-17-20-22-24-26-28-30-32-34-36-39-42-46-56(61)66-52-55(53-67-57(62)47-43-40-37-35-33-31-29-27-25-23-21-18-15-12-7-2)68-58(63)49-48-54(45-41-38-19-16-13-8-3)69-59(64)65-51-44-50-60(9-4)10-5/h20-23,26-29,54-55H,6-19,24-25,30-53H2,1-5H3/b22-20-,23-21-,28-26-,29-27-
• InChIKey: MXYUUVFSXRGHAX-RDHIOOFPSA-N
• XLogP: 16.40
• TPSA: 117.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 50
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.49
LogP ≤ 5	16.40
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-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 146663734) is [2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC(CCCCCCCC)OC(=O)OCCCN(CC)CC.

What is the InChIKey of [2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is MXYUUVFSXRGHAX-RDHIOOFPSA-N. The full InChI is InChI=1S/C59H105NO9/c1-6-11-14-17-20-22-24-26-28-30-32-34-36-39-42-46-56(61)66-52-55(53-67-57(62)47-43-40-37-35-33-31-29-27-25-23-21-18-15-12-7-2)68-58(63)49-48-54(45-41-38-19-16-13-8-3)69-59(64)65-51-44-50-60(9-4)10-5/h20-23,26-29,54-55H,6-19,24-25,30-53H2,1-5H3/b22-20-,23-21-,28-26-,29-27-.

What are the key properties of [2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 972.49 g/mol, XLogP of 16.40, 50 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 146663734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).