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

C45H84O5 — CID 134724935

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

[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate (PubChem CID 134724935) has the molecular formula C45H84O5 and a molecular weight of 705.16 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 134724935
• Molecular Formula: C45H84O5
• Molecular Weight: 705.16 g/mol
• Exact Mass: 704.63
• IUPAC Name: [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,43,46H,3-11,13,15-17,19-24,26-42H2,1-2H3/b14-12+,25-18+/t43-/m0/s1
• InChIKey: CREKPPWUJXKTBJ-BBLICAEDSA-N
• XLogP: 13.85
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.16
LogP ≤ 5	13.85
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] tetracosanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate (CID 134724935) is [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate.

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

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

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

The InChIKey is CREKPPWUJXKTBJ-BBLICAEDSA-N. The full InChI is InChI=1S/C45H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,43,46H,3-11,13,15-17,19-24,26-42H2,1-2H3/b14-12+,25-18+/t43-/m0/s1.

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

[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate has a molecular weight of 705.16 g/mol, XLogP of 13.85, 40 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] tetracosanoate is sourced from PubChem (CID 134724935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).