[(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate

C45H76O5 — CID 134763123

About [(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate

[(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate (PubChem CID 134763123) has the molecular formula C45H76O5 and a molecular weight of 697.10 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate
• PubChem CID: 134763123
• Molecular Formula: C45H76O5
• Molecular Weight: 697.10 g/mol
• Exact Mass: 696.57
• IUPAC Name: [(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,43,46H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-42H2,1-2H3/b8-6+,14-12+,19-17+,20-18+,27-25+,33-31+/t43-/m0/s1
• InChIKey: RBNQMECWIQORFH-ZWMDDEFHSA-N
• XLogP: 12.95
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.10
LogP ≤ 5	12.95
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,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate (CID 134763123) is [(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate?

The InChIKey is RBNQMECWIQORFH-ZWMDDEFHSA-N. The full InChI is InChI=1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,43,46H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-42H2,1-2H3/b8-6+,14-12+,19-17+,20-18+,27-25+,33-31+/t43-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate?

[(2S)-1-hydroxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate has a molecular weight of 697.10 g/mol, XLogP of 12.95, 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-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-docos-13-enoate is sourced from PubChem (CID 134763123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).