[(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate

C51H90O5 — CID 134739181

About [(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate

[(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate (PubChem CID 134739181) has the molecular formula C51H90O5 and a molecular weight of 783.28 g/mol. Its IUPAC name is [(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate
• PubChem CID: 134739181
• Molecular Formula: C51H90O5
• Molecular Weight: 783.28 g/mol
• Exact Mass: 782.68
• IUPAC Name: [(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-51(54)56-49(47-52)48-55-50(53)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,27,29,33,35,38,40,49,52H,3-11,13,15-17,19,21-26,28,30-32,34,36-37,39,41-48H2,1-2H3/b14-12+,20-18+,29-27+,35-33+,40-38+/t49-/m0/s1
• InChIKey: IRUOWVVXNSVABI-JOGFCICFSA-N
• XLogP: 15.52
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.28
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	1
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)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate?

The IUPAC name of [(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate (CID 134739181) is [(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate.

What is the SMILES notation for [(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate?

The canonical SMILES for [(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate?

The InChIKey is IRUOWVVXNSVABI-JOGFCICFSA-N. The full InChI is InChI=1S/C51H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-51(54)56-49(47-52)48-55-50(53)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,27,29,33,35,38,40,49,52H,3-11,13,15-17,19,21-26,28,30-32,34,36-37,39,41-48H2,1-2H3/b14-12+,20-18+,29-27+,35-33+,40-38+/t49-/m0/s1.

What are the key properties of [(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate?

[(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate has a molecular weight of 783.28 g/mol, XLogP of 15.52, 43 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134739181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).