[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

C52H94O6 — CID 138206001

About [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (PubChem CID 138206001) has the molecular formula C52H94O6 and a molecular weight of 815.32 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• PubChem CID: 138206001
• Molecular Formula: C52H94O6
• Molecular Weight: 815.32 g/mol
• Exact Mass: 814.71
• IUPAC Name: [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,22,24,49H,4-14,17,20-21,23,25-48H2,1-3H3/b18-15-,19-16-,24-22-
• InChIKey: LTYAAAVFKSKZHK-MTZKKRNZSA-N
• XLogP: 16.15
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.32
LogP ≤ 5	16.15
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-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (CID 138206001) is [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

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

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

What is the InChIKey of [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The InChIKey is LTYAAAVFKSKZHK-MTZKKRNZSA-N. The full InChI is InChI=1S/C52H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,22,24,49H,4-14,17,20-21,23,25-48H2,1-3H3/b18-15-,19-16-,24-22-.

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

[2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate has a molecular weight of 815.32 g/mol, XLogP of 16.15, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 138206001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).