(14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid

C44H70O4 — CID 138176558

About (14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid

(14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid (PubChem CID 138176558) has the molecular formula C44H70O4 and a molecular weight of 663.04 g/mol. Its IUPAC name is (14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid.

Molecular Properties

• Compound Name: (14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid
• PubChem CID: 138176558
• Molecular Formula: C44H70O4
• Molecular Weight: 663.04 g/mol
• Exact Mass: 662.53
• IUPAC Name: (14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCCCC(=O)O
• InChI: InChI=1S/C44H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-38-42(39-35-31-29-32-36-40-43(45)46)48-44(47)41-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,42H,3-4,9-10,15-16,21-22,27-41H2,1-2H3,(H,45,46)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-
• InChIKey: IGPJGFRJIXEJQN-CKKCRWTASA-N
• XLogP: 13.44
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.04
LogP ≤ 5	13.44
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 (14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid?

The IUPAC name of (14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid (CID 138176558) is (14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid.

What is the SMILES notation for (14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid?

The canonical SMILES for (14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCCCC(=O)O.

What is the InChIKey of (14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid?

The InChIKey is IGPJGFRJIXEJQN-CKKCRWTASA-N. The full InChI is InChI=1S/C44H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-38-42(39-35-31-29-32-36-40-43(45)46)48-44(47)41-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,42H,3-4,9-10,15-16,21-22,27-41H2,1-2H3,(H,45,46)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-.

What are the key properties of (14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid?

(14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid has a molecular weight of 663.04 g/mol, XLogP of 13.44, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid is sourced from PubChem (CID 138176558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).