[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate

C49H82O6 — CID 138194169

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate (PubChem CID 138194169) has the molecular formula C49H82O6 and a molecular weight of 767.19 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 138194169
• Molecular Formula: C49H82O6
• Molecular Weight: 767.19 g/mol
• Exact Mass: 766.61
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CC
• InChI: InChI=1S/C49H82O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-22-20-17-14-11-8-5-2/h8-9,11-12,17-18,20,24-25,29,35,38,46H,4-7,10,13-16,19,21-23,26-28,30-34,36-37,39-45H2,1-3H3/b11-8-,12-9-,20-17-,25-24-,29-18-,38-35-
• InChIKey: KJERHWNEWMGOGV-JCQIPACVSA-N
• XLogP: 14.30
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.19
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate (CID 138194169) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate?

The InChIKey is KJERHWNEWMGOGV-JCQIPACVSA-N. The full InChI is InChI=1S/C49H82O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-22-20-17-14-11-8-5-2/h8-9,11-12,17-18,20,24-25,29,35,38,46H,4-7,10,13-16,19,21-23,26-28,30-34,36-37,39-45H2,1-3H3/b11-8-,12-9-,20-17-,25-24-,29-18-,38-35-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 767.19 g/mol, XLogP of 14.30, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 138194169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).