[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

C39H64O5 — CID 134750918

About [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 134750918) has the molecular formula C39H64O5 and a molecular weight of 612.94 g/mol. Its IUPAC name is [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 134750918
• Molecular Formula: C39H64O5
• Molecular Weight: 612.94 g/mol
• Exact Mass: 612.48
• IUPAC Name: [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/CCCCCC
• InChI: InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,26,28,37,40H,3-4,6,8-10,12,15,19,21,23-25,27,29-36H2,1-2H3/b7-5+,13-11+,16-14+,18-17+,22-20+,28-26+/t37-/m0/s1
• InChIKey: MUYDIVLBRBWUDW-WGXRILFZSA-N
• XLogP: 10.61
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.94
LogP ≤ 5	10.61
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-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (CID 134750918) is [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/CCCCCC.

What is the InChIKey of [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is MUYDIVLBRBWUDW-WGXRILFZSA-N. The full InChI is InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,26,28,37,40H,3-4,6,8-10,12,15,19,21,23-25,27,29-36H2,1-2H3/b7-5+,13-11+,16-14+,18-17+,22-20+,28-26+/t37-/m0/s1.

What are the key properties of [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 612.94 g/mol, XLogP of 10.61, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 134750918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).