6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C55H98O11 — CID 138196482

About 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138196482) has the molecular formula C55H98O11 and a molecular weight of 935.38 g/mol. Its IUPAC name is 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138196482
• Molecular Formula: C55H98O11
• Molecular Weight: 935.38 g/mol
• Exact Mass: 934.71
• IUPAC Name: 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C55H98O11/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(57)65-47(46-64-55-52(60)50(58)51(59)53(66-55)54(61)62)45-63-48(56)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,47,50-53,55,58-60H,3-11,13,15-17,19,22,24-46H2,1-2H3,(H,61,62)/b14-12-,20-18-,23-21-
• InChIKey: KQLWWWHCFIBXMS-YMIYSKNRSA-N
• XLogP: 13.10
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.38
LogP ≤ 5	13.10
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-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138196482) is 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

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

The InChIKey is KQLWWWHCFIBXMS-YMIYSKNRSA-N. The full InChI is InChI=1S/C55H98O11/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(57)65-47(46-64-55-52(60)50(58)51(59)53(66-55)54(61)62)45-63-48(56)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,47,50-53,55,58-60H,3-11,13,15-17,19,22,24-46H2,1-2H3,(H,61,62)/b14-12-,20-18-,23-21-.

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

6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 935.38 g/mol, XLogP of 13.10, 46 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138196482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).