5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid

C40H70O4 — CID 134721449

About 5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid

5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid (PubChem CID 134721449) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is 5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid.

Molecular Properties

• Compound Name: 5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid
• PubChem CID: 134721449
• Molecular Formula: C40H70O4
• Molecular Weight: 615.00 g/mol
• Exact Mass: 614.53
• IUPAC Name: 5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O
• InChI: InChI=1S/C40H70O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-37-40(43)44-38(35-33-36-39(41)42)34-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24,38H,3-10,12,14-15,18,21,23,25-37H2,1-2H3,(H,41,42)/b13-11-,17-16-,20-19-,24-22-
• InChIKey: BLWPRKBDCRYTME-XZPUNJMMSA-N
• XLogP: 12.78
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.00
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid?

The IUPAC name of 5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid (CID 134721449) is 5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid.

What is the SMILES notation for 5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid?

The canonical SMILES for 5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O.

What is the InChIKey of 5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid?

The InChIKey is BLWPRKBDCRYTME-XZPUNJMMSA-N. The full InChI is InChI=1S/C40H70O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-37-40(43)44-38(35-33-36-39(41)42)34-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24,38H,3-10,12,14-15,18,21,23,25-37H2,1-2H3,(H,41,42)/b13-11-,17-16-,20-19-,24-22-.

What are the key properties of 5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid?

5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid has a molecular weight of 615.00 g/mol, XLogP of 12.78, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134721449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).