[2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate

C48H83NO7 — CID 146490778

About [2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate

[2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 146490778) has the molecular formula C48H83NO7 and a molecular weight of 786.19 g/mol. Its IUPAC name is [2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 146490778
• Molecular Formula: C48H83NO7
• Molecular Weight: 786.19 g/mol
• Exact Mass: 785.62
• IUPAC Name: [2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC=C=C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)COC(=O)OCCCN(C)C
• InChI: InChI=1S/C48H83NO7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-46(50)54-42-45(44-56-48(52)53-41-37-40-49(3)4)43-55-47(51)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,16-19,21-22,24,45H,5-12,14,20,23,25-44H2,1-4H3/b18-16-,21-19-,24-22-
• InChIKey: KVSVTDXKCXBGOY-KYGSHNJISA-N
• XLogP: 12.97
• TPSA: 91.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.19
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 146490778) is [2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC=C=C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)COC(=O)OCCCN(C)C.

What is the InChIKey of [2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is KVSVTDXKCXBGOY-KYGSHNJISA-N. The full InChI is InChI=1S/C48H83NO7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-46(50)54-42-45(44-56-48(52)53-41-37-40-49(3)4)43-55-47(51)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,16-19,21-22,24,45H,5-12,14,20,23,25-44H2,1-4H3/b18-16-,21-19-,24-22-.

What are the key properties of [2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate?

[2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 786.19 g/mol, XLogP of 12.97, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(dimethylamino)propoxycarbonyloxymethyl]-3-[(10Z)-nonadeca-10,12,13-trienoyl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 146490778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).