[(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate

C44H76O6 — CID 157006096

About [(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate

[(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate (PubChem CID 157006096) has the molecular formula C44H76O6 and a molecular weight of 701.09 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate
• PubChem CID: 157006096
• Molecular Formula: C44H76O6
• Molecular Weight: 701.09 g/mol
• Exact Mass: 700.56
• IUPAC Name: [(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C44H76O6/c1-4-6-7-8-9-10-11-14-18-21-24-27-30-34-41(45)35-32-37-44(48)50-39-42(46)38-49-43(47)36-31-28-25-22-19-16-13-12-15-17-20-23-26-29-33-40(3)5-2/h9-10,14,18,24,27,30,34,40,42,46H,4-8,11-13,15-17,19-23,25-26,28-29,31-33,35-39H2,1-3H3/b10-9-,18-14-,27-24-,34-30+/t40?,42-/m0/s1
• InChIKey: QOFAOOQBFHEEGX-QXZUVKAZSA-N
• XLogP: 12.05
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.09
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate (CID 157006096) is [(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate?

The canonical SMILES for [(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate is CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate?

The InChIKey is QOFAOOQBFHEEGX-QXZUVKAZSA-N. The full InChI is InChI=1S/C44H76O6/c1-4-6-7-8-9-10-11-14-18-21-24-27-30-34-41(45)35-32-37-44(48)50-39-42(46)38-49-43(47)36-31-28-25-22-19-16-13-12-15-17-20-23-26-29-33-40(3)5-2/h9-10,14,18,24,27,30,34,40,42,46H,4-8,11-13,15-17,19-23,25-26,28-29,31-33,35-39H2,1-3H3/b10-9-,18-14-,27-24-,34-30+/t40?,42-/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate?

[(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate has a molecular weight of 701.09 g/mol, XLogP of 12.05, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 18-methylicosanoate is sourced from PubChem (CID 157006096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).