[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C52H90O6 — CID 56937617

About [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 56937617) has the molecular formula C52H90O6 and a molecular weight of 811.29 g/mol. Its IUPAC name is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 56937617
• Molecular Formula: C52H90O6
• Molecular Weight: 811.29 g/mol
• Exact Mass: 810.67
• IUPAC Name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C52H90O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h16,19-20,23-25,27,29,33,36,49H,4-15,17-18,21-22,26,28,30-32,34-35,37-48H2,1-3H3/b19-16-,23-20-,25-24-,29-27-,36-33-/t49-/m1/s1
• InChIKey: REUWZXTTXVQZHK-LPHBHQAYSA-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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 56937617) is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is REUWZXTTXVQZHK-LPHBHQAYSA-N. The full InChI is InChI=1S/C52H90O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h16,19-20,23-25,27,29,33,36,49H,4-15,17-18,21-22,26,28,30-32,34-35,37-48H2,1-3H3/b19-16-,23-20-,25-24-,29-27-,36-33-/t49-/m1/s1.

What are the key properties of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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 [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 56937617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).