[(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate

C39H64O5 — CID 162801871

About [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate

[(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate (PubChem CID 162801871) has the molecular formula C39H64O5 and a molecular weight of 612.94 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 162801871
• Molecular Formula: C39H64O5
• Molecular Weight: 612.94 g/mol
• Exact Mass: 612.48
• IUPAC Name: [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC=CCCCC
• InChI: InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,37,40H,3-4,6,8-9,14-15,18,21,23,25-36H2,1-2H3/t37-/m0/s1
• InChIKey: QSZQNXRKRGRBGH-QNGWXLTQSA-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-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate (CID 162801871) is [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC=CCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate?

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

What are the key properties of [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate?

[(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-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-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 162801871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).