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

C48H80O6 — CID 138271149

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

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] octadecanoate (PubChem CID 138271149) has the molecular formula C48H80O6 and a molecular weight of 753.16 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] octadecanoate
• PubChem CID: 138271149
• Molecular Formula: C48H80O6
• Molecular Weight: 753.16 g/mol
• Exact Mass: 752.60
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] octadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H80O6/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/h8-9,11-12,17-18,20,26,28,30,34,37,45H,4-7,10,13-16,19,21-25,27,29,31-33,35-36,38-44H2,1-3H3/b11-8-,12-9-,20-17-,28-18-,30-26-,37-34-
• InChIKey: UHKCOVFLAYTIFC-VXJQLTOOSA-N
• XLogP: 13.91
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.16
LogP ≤ 5	13.91
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-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] octadecanoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] octadecanoate (CID 138271149) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] octadecanoate.

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

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] octadecanoate is CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCC.

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

The InChIKey is UHKCOVFLAYTIFC-VXJQLTOOSA-N. The full InChI is InChI=1S/C48H80O6/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/h8-9,11-12,17-18,20,26,28,30,34,37,45H,4-7,10,13-16,19,21-25,27,29,31-33,35-36,38-44H2,1-3H3/b11-8-,12-9-,20-17-,28-18-,30-26-,37-34-.

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

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] octadecanoate has a molecular weight of 753.16 g/mol, XLogP of 13.91, 38 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-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 138271149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).