[(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate

C54H100O6 — CID 131754383

About [(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate

[(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 131754383) has the molecular formula C54H100O6 and a molecular weight of 845.39 g/mol. Its IUPAC name is [(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 131754383
• Molecular Formula: C54H100O6
• Molecular Weight: 845.39 g/mol
• Exact Mass: 844.75
• IUPAC Name: [(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h19,22,26,28,51H,4-18,20-21,23-25,27,29-50H2,1-3H3/b22-19-,28-26-/t51-/m0/s1
• InChIKey: NEJQHDCSFNVWCH-GBFIOKSXSA-N
• XLogP: 17.15
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.39
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate (CID 131754383) is [(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is NEJQHDCSFNVWCH-GBFIOKSXSA-N. The full InChI is InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h19,22,26,28,51H,4-18,20-21,23-25,27,29-50H2,1-3H3/b22-19-,28-26-/t51-/m0/s1.

What are the key properties of [(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate?

[(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 845.39 g/mol, XLogP of 17.15, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 131754383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).