[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate

C52H100O5 — CID 131754926

About [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate

[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate (PubChem CID 131754926) has the molecular formula C52H100O5 and a molecular weight of 805.37 g/mol. Its IUPAC name is [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
• PubChem CID: 131754926
• Molecular Formula: C52H100O5
• Molecular Weight: 805.37 g/mol
• Exact Mass: 804.76
• IUPAC Name: [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H100O5/c1-4-7-10-13-16-19-22-25-26-27-29-32-35-38-41-44-47-55-50(48-56-51(53)45-42-39-36-33-30-24-21-18-15-12-9-6-3)49-57-52(54)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h20,23,50H,4-19,21-22,24-49H2,1-3H3/b23-20-/t50-/m0/s1
• InChIKey: PLPDNOFCRNILIP-YVMYVILJSA-N
• XLogP: 17.07
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 48
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.37
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
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)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate?

The IUPAC name of [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate (CID 131754926) is [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate?

The canonical SMILES for [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate?

The InChIKey is PLPDNOFCRNILIP-YVMYVILJSA-N. The full InChI is InChI=1S/C52H100O5/c1-4-7-10-13-16-19-22-25-26-27-29-32-35-38-41-44-47-55-50(48-56-51(53)45-42-39-36-33-30-24-21-18-15-12-9-6-3)49-57-52(54)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h20,23,50H,4-19,21-22,24-49H2,1-3H3/b23-20-/t50-/m0/s1.

What are the key properties of [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate?

[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate has a molecular weight of 805.37 g/mol, XLogP of 17.07, 48 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 131754926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).