[3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C54H90O6 — CID 138140181

About [3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 138140181) has the molecular formula C54H90O6 and a molecular weight of 835.31 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 138140181
• Molecular Formula: C54H90O6
• Molecular Weight: 835.31 g/mol
• Exact Mass: 834.67
• IUPAC Name: [3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C54H90O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h8,11,16-17,19-20,23-26,29-30,35,38,51H,4-7,9-10,12-15,18,21-22,27-28,31-34,36-37,39-50H2,1-3H3/b11-8-,19-16-,20-17-,25-23-,26-24-,30-29-,38-35-
• InChIKey: CXSHGCCMEZYQBT-QGXOKUEPSA-N
• XLogP: 16.03
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.31
LogP ≤ 5	16.03
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-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 138140181) is [3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is CXSHGCCMEZYQBT-QGXOKUEPSA-N. The full InChI is InChI=1S/C54H90O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h8,11,16-17,19-20,23-26,29-30,35,38,51H,4-7,9-10,12-15,18,21-22,27-28,31-34,36-37,39-50H2,1-3H3/b11-8-,19-16-,20-17-,25-23-,26-24-,30-29-,38-35-.

What are the key properties of [3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 835.31 g/mol, XLogP of 16.03, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 138140181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).