[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C55H98O5 — CID 131754093

About [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 131754093) has the molecular formula C55H98O5 and a molecular weight of 839.38 g/mol. Its IUPAC name is [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 131754093
• Molecular Formula: C55H98O5
• Molecular Weight: 839.38 g/mol
• Exact Mass: 838.74
• IUPAC Name: [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H98O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-52-53(51-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29,31,37,40,53H,4-6,8-9,11-15,17-18,20-23,25,27-28,30,32-36,38-39,41-52H2,1-3H3/b10-7-,19-16-,26-24-,31-29-,40-37-/t53-/m0/s1
• InChIKey: TZXMSONPXDUMEW-IYIGBQIMSA-N
• XLogP: 17.34
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.38
LogP ≤ 5	17.34
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)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 131754093) is [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is TZXMSONPXDUMEW-IYIGBQIMSA-N. The full InChI is InChI=1S/C55H98O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-52-53(51-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29,31,37,40,53H,4-6,8-9,11-15,17-18,20-23,25,27-28,30,32-36,38-39,41-52H2,1-3H3/b10-7-,19-16-,26-24-,31-29-,40-37-/t53-/m0/s1.

What are the key properties of [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 839.38 g/mol, XLogP of 17.34, 47 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 131754093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).