6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C56H100O11 — CID 138260827

About 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138260827) has the molecular formula C56H100O11 and a molecular weight of 949.40 g/mol. Its IUPAC name is 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138260827
• Molecular Formula: C56H100O11
• Molecular Weight: 949.40 g/mol
• Exact Mass: 948.73
• IUPAC Name: 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H100O11/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-50(58)66-48(47-65-56-53(61)51(59)52(60)54(67-56)55(62)63)46-64-49(57)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,48,51-54,56,59-61H,3-11,13,15-17,19,21-25,27,29-47H2,1-2H3,(H,62,63)/b14-12-,20-18-,28-26-
• InChIKey: SHWGKNRQYWQOOL-ITHMZUHTSA-N
• XLogP: 13.49
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.40
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138260827) is 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is SHWGKNRQYWQOOL-ITHMZUHTSA-N. The full InChI is InChI=1S/C56H100O11/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-50(58)66-48(47-65-56-53(61)51(59)52(60)54(67-56)55(62)63)46-64-49(57)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,48,51-54,56,59-61H,3-11,13,15-17,19,21-25,27,29-47H2,1-2H3,(H,62,63)/b14-12-,20-18-,28-26-.

What are the key properties of 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 949.40 g/mol, XLogP of 13.49, 47 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138260827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).