[(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate

C61H114O6 — CID 131756037

About [(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate

[(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 131756037) has the molecular formula C61H114O6 and a molecular weight of 943.58 g/mol. Its IUPAC name is [(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 131756037
• Molecular Formula: C61H114O6
• Molecular Weight: 943.58 g/mol
• Exact Mass: 942.86
• IUPAC Name: [(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h25-26,28,32,58H,4-24,27,29-31,33-57H2,1-3H3/b28-25-,32-26-/t58-/m1/s1
• InChIKey: HTXFYVWYFJNSRG-RWMORWPJSA-N
• XLogP: 19.88
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.58
LogP ≤ 5	19.88
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-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate (CID 131756037) is [(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is HTXFYVWYFJNSRG-RWMORWPJSA-N. The full InChI is InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h25-26,28,32,58H,4-24,27,29-31,33-57H2,1-3H3/b28-25-,32-26-/t58-/m1/s1.

What are the key properties of [(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

[(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 943.58 g/mol, XLogP of 19.88, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 131756037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).