(7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid

C44H74O4 — CID 138264731

About (7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid

(7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid (PubChem CID 138264731) has the molecular formula C44H74O4 and a molecular weight of 667.07 g/mol. Its IUPAC name is (7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid.

Molecular Properties

• Compound Name: (7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid
• PubChem CID: 138264731
• Molecular Formula: C44H74O4
• Molecular Weight: 667.07 g/mol
• Exact Mass: 666.56
• IUPAC Name: (7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]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)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C44H74O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-41-44(47)48-42(39-36-37-40-43(45)46)38-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,24,28,30,34,38,42H,3-5,7,9-11,13,15-16,20-23,25-27,29,31-33,35-37,39-41H2,1-2H3,(H,45,46)/b8-6-,14-12-,19-17-,24-18-,30-28-,38-34-
• InChIKey: STTMDQPLABPMAZ-IDMHAATNSA-N
• XLogP: 13.89
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.07
LogP ≤ 5	13.89
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-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid?

The IUPAC name of (7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid (CID 138264731) is (7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid.

What is the SMILES notation for (7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid?

The canonical SMILES for (7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]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)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of (7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid?

The InChIKey is STTMDQPLABPMAZ-IDMHAATNSA-N. The full InChI is InChI=1S/C44H74O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-41-44(47)48-42(39-36-37-40-43(45)46)38-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,24,28,30,34,38,42H,3-5,7,9-11,13,15-16,20-23,25-27,29,31-33,35-37,39-41H2,1-2H3,(H,45,46)/b8-6-,14-12-,19-17-,24-18-,30-28-,38-34-.

What are the key properties of (7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid?

(7Z,10Z,13Z,16Z,19Z)-6-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid has a molecular weight of 667.07 g/mol, XLogP of 13.89, 35 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-[(Z)-docos-13-enoyl]oxydocosa-7,10,13,16,19-pentaenoic acid is sourced from PubChem (CID 138264731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).