3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid

C41H70O4 — CID 134762709

About 3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid

3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid (PubChem CID 134762709) has the molecular formula C41H70O4 and a molecular weight of 627.01 g/mol. Its IUPAC name is 3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid.

Molecular Properties

• Compound Name: 3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid
• PubChem CID: 134762709
• Molecular Formula: C41H70O4
• Molecular Weight: 627.01 g/mol
• Exact Mass: 626.53
• IUPAC Name: 3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O
• InChI: InChI=1S/C41H70O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(44)45-39(38-40(42)43)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,39H,3-4,6,8-10,12,14-16,19,22,25-38H2,1-2H3,(H,42,43)/b7-5-,13-11-,18-17-,21-20-,24-23-
• InChIKey: QXXOKEFDMKXBJD-OKHYJSPFSA-N
• XLogP: 12.95
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.01
LogP ≤ 5	12.95
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 3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid?

The IUPAC name of 3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid (CID 134762709) is 3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid.

What is the SMILES notation for 3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid?

The canonical SMILES for 3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O.

What is the InChIKey of 3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid?

The InChIKey is QXXOKEFDMKXBJD-OKHYJSPFSA-N. The full InChI is InChI=1S/C41H70O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(44)45-39(38-40(42)43)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,39H,3-4,6,8-10,12,14-16,19,22,25-38H2,1-2H3,(H,42,43)/b7-5-,13-11-,18-17-,21-20-,24-23-.

What are the key properties of 3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid?

3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid has a molecular weight of 627.01 g/mol, XLogP of 12.95, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid is sourced from PubChem (CID 134762709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).