[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate

C63H120O5 — CID 131757837

About [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate

[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate (PubChem CID 131757837) has the molecular formula C63H120O5 and a molecular weight of 957.65 g/mol. Its IUPAC name is [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
• PubChem CID: 131757837
• Molecular Formula: C63H120O5
• Molecular Weight: 957.65 g/mol
• Exact Mass: 956.91
• IUPAC Name: [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H120O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)59-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,61H,4-16,18-19,21-25,27-28,30-60H2,1-3H3/b20-17-,29-26-/t61-/m1/s1
• InChIKey: SXKDYXAVNJJKQE-YAGAPKITSA-N
• XLogP: 21.14
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 58
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.65
LogP ≤ 5	21.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate?

The IUPAC name of [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate (CID 131757837) is [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate.

What is the SMILES notation for [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate?

The canonical SMILES for [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate?

The InChIKey is SXKDYXAVNJJKQE-YAGAPKITSA-N. The full InChI is InChI=1S/C63H120O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)59-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,61H,4-16,18-19,21-25,27-28,30-60H2,1-3H3/b20-17-,29-26-/t61-/m1/s1.

What are the key properties of [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate?

[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate has a molecular weight of 957.65 g/mol, XLogP of 21.14, 58 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate is sourced from PubChem (CID 131757837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).