[3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C52H90O6 — CID 138213342

About [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138213342) has the molecular formula C52H90O6 and a molecular weight of 811.29 g/mol. Its IUPAC name is [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138213342
• Molecular Formula: C52H90O6
• Molecular Weight: 811.29 g/mol
• Exact Mass: 810.67
• IUPAC Name: [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C52H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-30-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-20-17-14-11-8-5-2/h15-16,18-19,22-27,49H,4-14,17,20-21,28-48H2,1-3H3/b18-15-,19-16-,23-22-,25-24-,27-26-
• InChIKey: MQPNTVSJTCIJON-WBFKZIGQSA-N
• XLogP: 15.70
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.29
LogP ≤ 5	15.70
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-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138213342) is [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is MQPNTVSJTCIJON-WBFKZIGQSA-N. The full InChI is InChI=1S/C52H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-30-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-20-17-14-11-8-5-2/h15-16,18-19,22-27,49H,4-14,17,20-21,28-48H2,1-3H3/b18-15-,19-16-,23-22-,25-24-,27-26-.

What are the key properties of [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 811.29 g/mol, XLogP of 15.70, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138213342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).