(9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid

C43H72O4 — CID 138316407

About (9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid

(9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid (PubChem CID 138316407) has the molecular formula C43H72O4 and a molecular weight of 653.05 g/mol. Its IUPAC name is (9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid.

Molecular Properties

• Compound Name: (9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid
• PubChem CID: 138316407
• Molecular Formula: C43H72O4
• Molecular Weight: 653.05 g/mol
• Exact Mass: 652.54
• IUPAC Name: (9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(/C=C\C/C=C\CCCC)CCCCCCC(=O)O
• InChI: InChI=1S/C43H72O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36-40-43(46)47-41(37-33-29-27-10-8-6-4-2)38-34-31-32-35-39-42(44)45/h5,7,10-12,14-15,17-18,27,33,37,41H,3-4,6,8-9,13,16,19-26,28-32,34-36,38-40H2,1-2H3,(H,44,45)/b7-5-,12-11-,15-14-,18-17-,27-10-,37-33-
• InChIKey: ZRZMFZGZTVCCAG-UKPBSPBASA-N
• XLogP: 13.50
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.05
LogP ≤ 5	13.50
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 (9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid?

The IUPAC name of (9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid (CID 138316407) is (9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid.

What is the SMILES notation for (9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid?

The canonical SMILES for (9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(/C=C\C/C=C\CCCC)CCCCCCC(=O)O.

What is the InChIKey of (9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid?

The InChIKey is ZRZMFZGZTVCCAG-UKPBSPBASA-N. The full InChI is InChI=1S/C43H72O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36-40-43(46)47-41(37-33-29-27-10-8-6-4-2)38-34-31-32-35-39-42(44)45/h5,7,10-12,14-15,17-18,27,33,37,41H,3-4,6,8-9,13,16,19-26,28-32,34-36,38-40H2,1-2H3,(H,44,45)/b7-5-,12-11-,15-14-,18-17-,27-10-,37-33-.

What are the key properties of (9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid?

(9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid has a molecular weight of 653.05 g/mol, XLogP of 13.50, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-8-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxyheptadeca-9,12-dienoic acid is sourced from PubChem (CID 138316407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).