[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate

C48H90O5 — CID 134777751

About [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate

[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate (PubChem CID 134777751) has the molecular formula C48H90O5 and a molecular weight of 747.24 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate
• PubChem CID: 134777751
• Molecular Formula: C48H90O5
• Molecular Weight: 747.24 g/mol
• Exact Mass: 746.68
• IUPAC Name: [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H90O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-48(51)53-46(44-49)45-52-47(50)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,46,49H,3-11,13,15-17,19,21-45H2,1-2H3/b14-12+,20-18+/t46-/m0/s1
• InChIKey: XACAGDZWKKKQIX-LSWSQVFXSA-N
• XLogP: 15.02
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 43
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.24
LogP ≤ 5	15.02
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-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate (CID 134777751) is [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate?

The InChIKey is XACAGDZWKKKQIX-LSWSQVFXSA-N. The full InChI is InChI=1S/C48H90O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-48(51)53-46(44-49)45-52-47(50)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,46,49H,3-11,13,15-17,19,21-45H2,1-2H3/b14-12+,20-18+/t46-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate?

[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate has a molecular weight of 747.24 g/mol, XLogP of 15.02, 43 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 134777751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).