[1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate

C64H112O6 — CID 138278013

About [1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate

[1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138278013) has the molecular formula C64H112O6 and a molecular weight of 977.59 g/mol. Its IUPAC name is [1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138278013
• Molecular Formula: C64H112O6
• Molecular Weight: 977.59 g/mol
• Exact Mass: 976.85
• IUPAC Name: [1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C64H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,23,25-26,28,32,34,61H,4-6,8-9,11-15,18,21-22,24,27,29-31,33,35-60H2,1-3H3/b10-7-,19-16-,20-17-,26-23-,28-25-,34-32-
• InChIKey: VCWGZZNREKEVTQ-LOMQPWKRSA-N
• XLogP: 20.16
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.59
LogP ≤ 5	20.16
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate (CID 138278013) is [1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for [1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for [1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is VCWGZZNREKEVTQ-LOMQPWKRSA-N. The full InChI is InChI=1S/C64H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,23,25-26,28,32,34,61H,4-6,8-9,11-15,18,21-22,24,27,29-31,33,35-60H2,1-3H3/b10-7-,19-16-,20-17-,26-23-,28-25-,34-32-.

What are the key properties of [1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate?

[1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 977.59 g/mol, XLogP of 20.16, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-heptadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138278013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).