[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate

C47H86O5 — CID 134748567

About [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate

[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate (PubChem CID 134748567) has the molecular formula C47H86O5 and a molecular weight of 731.20 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
• PubChem CID: 134748567
• Molecular Formula: C47H86O5
• Molecular Weight: 731.20 g/mol
• Exact Mass: 730.65
• IUPAC Name: [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h12,14,18,27,34,36,45,48H,3-11,13,15-17,19-26,28-33,35,37-44H2,1-2H3/b14-12+,27-18+,36-34+/t45-/m0/s1
• InChIKey: LZAMFNNKIAKJJC-ZXQQOTSVSA-N
• XLogP: 14.41
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.20
LogP ≤ 5	14.41
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-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate (CID 134748567) is [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The InChIKey is LZAMFNNKIAKJJC-ZXQQOTSVSA-N. The full InChI is InChI=1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h12,14,18,27,34,36,45,48H,3-11,13,15-17,19-26,28-33,35,37-44H2,1-2H3/b14-12+,27-18+,36-34+/t45-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate has a molecular weight of 731.20 g/mol, XLogP of 14.41, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134748567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).