[(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate

C53H100O6 — CID 56936643

About [(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate

[(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate (PubChem CID 56936643) has the molecular formula C53H100O6 and a molecular weight of 833.38 g/mol. Its IUPAC name is [(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate
• PubChem CID: 56936643
• Molecular Formula: C53H100O6
• Molecular Weight: 833.38 g/mol
• Exact Mass: 832.75
• IUPAC Name: [(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15,18,50H,4-14,16-17,19-49H2,1-3H3/b18-15-/t50-/m1/s1
• InChIKey: BUBDIXSZFBSPDV-GBDWEMPCSA-N
• XLogP: 16.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.38
LogP ≤ 5	16.98
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)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate?

The IUPAC name of [(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate (CID 56936643) is [(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate?

The canonical SMILES for [(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate is CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate?

The InChIKey is BUBDIXSZFBSPDV-GBDWEMPCSA-N. The full InChI is InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15,18,50H,4-14,16-17,19-49H2,1-3H3/b18-15-/t50-/m1/s1.

What are the key properties of [(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate?

[(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate has a molecular weight of 833.38 g/mol, XLogP of 16.98, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 56936643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).