(7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid

C48H76O4 — CID 138183461

About (7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid

(7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid (PubChem CID 138183461) has the molecular formula C48H76O4 and a molecular weight of 717.13 g/mol. Its IUPAC name is (7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid.

Molecular Properties

• Compound Name: (7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid
• PubChem CID: 138183461
• Molecular Formula: C48H76O4
• Molecular Weight: 717.13 g/mol
• Exact Mass: 716.57
• IUPAC Name: (7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(CCCCC(=O)O)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C48H76O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45-48(51)52-46(43-40-41-44-47(49)50)42-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,28,32,34,38,42,46H,3-4,9-10,15-16,20,23-27,29-31,33,35-37,39-41,43-45H2,1-2H3,(H,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,28-18-,34-32-,42-38-
• InChIKey: JBWKZAACPVGWJA-SNYPHNRXSA-N
• XLogP: 14.78
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.13
LogP ≤ 5	14.78
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 (7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid?

The IUPAC name of (7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid (CID 138183461) is (7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid.

What is the SMILES notation for (7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid?

The canonical SMILES for (7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(CCCCC(=O)O)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of (7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid?

The InChIKey is JBWKZAACPVGWJA-SNYPHNRXSA-N. The full InChI is InChI=1S/C48H76O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45-48(51)52-46(43-40-41-44-47(49)50)42-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,28,32,34,38,42,46H,3-4,9-10,15-16,20,23-27,29-31,33,35-37,39-41,43-45H2,1-2H3,(H,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,28-18-,34-32-,42-38-.

What are the key properties of (7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid?

(7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid has a molecular weight of 717.13 g/mol, XLogP of 14.78, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,10Z,13Z,16Z,19Z)-6-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxydocosa-7,10,13,16,19-pentaenoic acid is sourced from PubChem (CID 138183461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).