[(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate

C43H76O5 — CID 53478251

About [(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate

[(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate (PubChem CID 53478251) has the molecular formula C43H76O5 and a molecular weight of 673.08 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 53478251
• Molecular Formula: C43H76O5
• Molecular Weight: 673.08 g/mol
• Exact Mass: 672.57
• IUPAC Name: [(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,23,25,29,31,41,44H,3-16,21-22,24,26-28,30,32-40H2,1-2H3/b19-17-,20-18-,25-23-,31-29-/t41-/m0/s1
• InChIKey: JSFIBSBZSNVLIT-KKQWTLIESA-N
• XLogP: 12.62
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.08
LogP ≤ 5	12.62
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-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate (CID 53478251) is [(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The InChIKey is JSFIBSBZSNVLIT-KKQWTLIESA-N. The full InChI is InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,23,25,29,31,41,44H,3-16,21-22,24,26-28,30,32-40H2,1-2H3/b19-17-,20-18-,25-23-,31-29-/t41-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

[(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate has a molecular weight of 673.08 g/mol, XLogP of 12.62, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 53478251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).