[(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate

C60H108O6 — CID 131754476

About [(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate

[(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 131754476) has the molecular formula C60H108O6 and a molecular weight of 925.52 g/mol. Its IUPAC name is [(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 131754476
• Molecular Formula: C60H108O6
• Molecular Weight: 925.52 g/mol
• Exact Mass: 924.81
• IUPAC Name: [(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C60H108O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,33,35,57H,4-16,18-19,21-24,29-32,34,36-56H2,1-3H3/b20-17-,27-25-,28-26-,35-33-/t57-/m0/s1
• InChIKey: JPQBIVGPVQLOCO-FQBSVBCASA-N
• XLogP: 19.04
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.52
LogP ≤ 5	19.04
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 [(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate (CID 131754476) is [(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is JPQBIVGPVQLOCO-FQBSVBCASA-N. The full InChI is InChI=1S/C60H108O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,33,35,57H,4-16,18-19,21-24,29-32,34,36-56H2,1-3H3/b20-17-,27-25-,28-26-,35-33-/t57-/m0/s1.

What are the key properties of [(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate?

[(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 925.52 g/mol, XLogP of 19.04, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 131754476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).