6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C49H84O11 — CID 138141024

About 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138141024) has the molecular formula C49H84O11 and a molecular weight of 849.20 g/mol. Its IUPAC name is 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138141024
• Molecular Formula: C49H84O11
• Molecular Weight: 849.20 g/mol
• Exact Mass: 848.60
• IUPAC Name: 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-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)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C49H84O11/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)57-39-41(40-58-49-46(54)44(52)45(53)47(60-49)48(55)56)59-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,41,44-47,49,52-54H,3-10,12,14-16,20,24-40H2,1-2H3,(H,55,56)/b13-11-,19-17-,22-21-,23-18-
• InChIKey: DAGSNEDFMCEHKU-DUJLOBTBSA-N
• XLogP: 10.54
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.20
LogP ≤ 5	10.54
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-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138141024) is 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-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-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-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)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is DAGSNEDFMCEHKU-DUJLOBTBSA-N. The full InChI is InChI=1S/C49H84O11/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)57-39-41(40-58-49-46(54)44(52)45(53)47(60-49)48(55)56)59-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,41,44-47,49,52-54H,3-10,12,14-16,20,24-40H2,1-2H3,(H,55,56)/b13-11-,19-17-,22-21-,23-18-.

What are the key properties of 6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 849.20 g/mol, XLogP of 10.54, 39 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-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138141024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).