[(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate

C44H78O5 — CID 134747034

About [(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate

[(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate (PubChem CID 134747034) has the molecular formula C44H78O5 and a molecular weight of 687.10 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
• PubChem CID: 134747034
• Molecular Formula: C44H78O5
• Molecular Weight: 687.10 g/mol
• Exact Mass: 686.58
• IUPAC Name: [(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,42,45H,3-11,13,15-17,19,21-23,25,27-29,31,33-41H2,1-2H3/b14-12+,20-18+,26-24+,32-30+/t42-/m0/s1
• InChIKey: LLAOPWVLXLFYLN-KXUYXGONSA-N
• XLogP: 13.01
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.10
LogP ≤ 5	13.01
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-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate (CID 134747034) is [(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate?

The InChIKey is LLAOPWVLXLFYLN-KXUYXGONSA-N. The full InChI is InChI=1S/C44H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,42,45H,3-11,13,15-17,19,21-23,25,27-29,31,33-41H2,1-2H3/b14-12+,20-18+,26-24+,32-30+/t42-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate?

[(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate has a molecular weight of 687.10 g/mol, XLogP of 13.01, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 134747034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).