6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C51H90O11 — CID 138200534

About 6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138200534) has the molecular formula C51H90O11 and a molecular weight of 879.27 g/mol. Its IUPAC name is 6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138200534
• Molecular Formula: C51H90O11
• Molecular Weight: 879.27 g/mol
• Exact Mass: 878.65
• IUPAC Name: 6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C51H90O11/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)61-43(42-60-51-48(56)46(54)47(55)49(62-51)50(57)58)41-59-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,43,46-49,51,54-56H,3-11,13,15-16,21-42H2,1-2H3,(H,57,58)/b14-12-,19-17-,20-18-
• InChIKey: LDBBPMMLCGCEES-RQOIEFAZSA-N
• XLogP: 11.54
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.27
LogP ≤ 5	11.54
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-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138200534) is 6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is LDBBPMMLCGCEES-RQOIEFAZSA-N. The full InChI is InChI=1S/C51H90O11/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)61-43(42-60-51-48(56)46(54)47(55)49(62-51)50(57)58)41-59-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,43,46-49,51,54-56H,3-11,13,15-16,21-42H2,1-2H3,(H,57,58)/b14-12-,19-17-,20-18-.

What are the key properties of 6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 879.27 g/mol, XLogP of 11.54, 42 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138200534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).