[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

C48H78O6 — CID 138258855

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (PubChem CID 138258855) has the molecular formula C48H78O6 and a molecular weight of 751.15 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• PubChem CID: 138258855
• Molecular Formula: C48H78O6
• Molecular Weight: 751.15 g/mol
• Exact Mass: 750.58
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CC
• InChI: InChI=1S/C48H78O6/c1-4-7-10-13-16-19-21-23-24-25-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-22-20-17-14-11-8-5-2/h8-9,11-12,16-21,23,28,34,37,45H,4-7,10,13-15,22,24-27,29-33,35-36,38-44H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,23-21-,28-18-,37-34-
• InChIKey: SBTYCHWZDQCJMC-KEQFNMKOSA-N
• XLogP: 13.69
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.15
LogP ≤ 5	13.69
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'}, {'alert_name': 'polyene', '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] (10Z,12Z)-octadeca-10,12-dienoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (CID 138258855) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)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] (10Z,12Z)-octadeca-10,12-dienoate?

The InChIKey is SBTYCHWZDQCJMC-KEQFNMKOSA-N. The full InChI is InChI=1S/C48H78O6/c1-4-7-10-13-16-19-21-23-24-25-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-22-20-17-14-11-8-5-2/h8-9,11-12,16-21,23,28,34,37,45H,4-7,10,13-15,22,24-27,29-33,35-36,38-44H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,23-21-,28-18-,37-34-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate has a molecular weight of 751.15 g/mol, XLogP of 13.69, 37 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] (10Z,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 138258855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).