[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C55H96O6 — CID 138247033

About [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138247033) has the molecular formula C55H96O6 and a molecular weight of 853.37 g/mol. Its IUPAC name is [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138247033
• Molecular Formula: C55H96O6
• Molecular Weight: 853.37 g/mol
• Exact Mass: 852.72
• IUPAC Name: [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h15-20,23-26,52H,4-14,21-22,27-51H2,1-3H3/b18-15-,19-16-,20-17-,25-23-,26-24-
• InChIKey: QRPOPFZHBLQQGM-CIVWDOLXSA-N
• XLogP: 16.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.37
LogP ≤ 5	16.87
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 [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 138247033) is [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is QRPOPFZHBLQQGM-CIVWDOLXSA-N. The full InChI is InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h15-20,23-26,52H,4-14,21-22,27-51H2,1-3H3/b18-15-,19-16-,20-17-,25-23-,26-24-.

What are the key properties of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 853.37 g/mol, XLogP of 16.87, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138247033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).