[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate

C55H100O6 — CID 131753682

About [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate

[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate (PubChem CID 131753682) has the molecular formula C55H100O6 and a molecular weight of 857.40 g/mol. Its IUPAC name is [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate
• PubChem CID: 131753682
• Molecular Formula: C55H100O6
• Molecular Weight: 857.40 g/mol
• Exact Mass: 856.75
• IUPAC Name: [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h17,20,25,28,34,37,52H,4-16,18-19,21-24,26-27,29-33,35-36,38-51H2,1-3H3/b20-17-,28-25-,37-34-/t52-/m0/s1
• InChIKey: XOUODEXYIDULFE-IFLWFWKYSA-N
• XLogP: 17.32
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.40
LogP ≤ 5	17.32
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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate?

The IUPAC name of [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate (CID 131753682) is [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate.

What is the SMILES notation for [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate?

The canonical SMILES for [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate?

The InChIKey is XOUODEXYIDULFE-IFLWFWKYSA-N. The full InChI is InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h17,20,25,28,34,37,52H,4-16,18-19,21-24,26-27,29-33,35-36,38-51H2,1-3H3/b20-17-,28-25-,37-34-/t52-/m0/s1.

What are the key properties of [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate?

[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate has a molecular weight of 857.40 g/mol, XLogP of 17.32, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate is sourced from PubChem (CID 131753682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).