(Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid

C48H80O4 — CID 138267635

About (Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid

(Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid (PubChem CID 138267635) has the molecular formula C48H80O4 and a molecular weight of 721.16 g/mol. Its IUPAC name is (Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid.

Molecular Properties

• Compound Name: (Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid
• PubChem CID: 138267635
• Molecular Formula: C48H80O4
• Molecular Weight: 721.16 g/mol
• Exact Mass: 720.61
• IUPAC Name: (Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCC/C=C\CCCCCCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C48H80O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-37-41-45-48(51)52-46(43-39-35-33-36-40-44-47(49)50)42-38-34-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,32,37,46H,3-4,6,8-10,12,14-16,18,20,23-24,29-31,33-36,38-45H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,37-32-
• InChIKey: TWMHMMOMZQYFAY-RHCLBFSESA-N
• XLogP: 15.23
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.16
LogP ≤ 5	15.23
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 (Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid?

The IUPAC name of (Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid (CID 138267635) is (Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid.

What is the SMILES notation for (Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid?

The canonical SMILES for (Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCC/C=C\CCCCCCCCCC)CCCCCCCC(=O)O.

What is the InChIKey of (Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid?

The InChIKey is TWMHMMOMZQYFAY-RHCLBFSESA-N. The full InChI is InChI=1S/C48H80O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-37-41-45-48(51)52-46(43-39-35-33-36-40-44-47(49)50)42-38-34-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,32,37,46H,3-4,6,8-10,12,14-16,18,20,23-24,29-31,33-36,38-45H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,37-32-.

What are the key properties of (Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid?

(Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid has a molecular weight of 721.16 g/mol, XLogP of 15.23, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexacos-15-enoic acid is sourced from PubChem (CID 138267635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).