[3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate

C49H80O6 — CID 138253644

About [3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate

[3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate (PubChem CID 138253644) has the molecular formula C49H80O6 and a molecular weight of 765.17 g/mol. Its IUPAC name is [3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 138253644
• Molecular Formula: C49H80O6
• Molecular Weight: 765.17 g/mol
• Exact Mass: 764.60
• IUPAC Name: [3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C49H80O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h7,9-10,12-13,16,18-19,21-24,31,34,46H,4-6,8,11,14-15,17,20,25-30,32-33,35-45H2,1-3H3/b10-7-,12-9-,16-13-,21-18-,22-19-,24-23-,34-31-
• InChIKey: RLXGTCOGQYSMEE-JKCOKPLZSA-N
• XLogP: 14.08
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.17
LogP ≤ 5	14.08
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-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of [3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate (CID 138253644) is [3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for [3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for [3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate is CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is RLXGTCOGQYSMEE-JKCOKPLZSA-N. The full InChI is InChI=1S/C49H80O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h7,9-10,12-13,16,18-19,21-24,31,34,46H,4-6,8,11,14-15,17,20,25-30,32-33,35-45H2,1-3H3/b10-7-,12-9-,16-13-,21-18-,22-19-,24-23-,34-31-.

What are the key properties of [3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

[3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 765.17 g/mol, XLogP of 14.08, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tetradecanoyloxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 138253644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).