4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid

C37H62O4 — CID 134756691

About 4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid

4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid (PubChem CID 134756691) has the molecular formula C37H62O4 and a molecular weight of 570.90 g/mol. Its IUPAC name is 4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid.

Molecular Properties

• Compound Name: 4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid
• PubChem CID: 134756691
• Molecular Formula: C37H62O4
• Molecular Weight: 570.90 g/mol
• Exact Mass: 570.46
• IUPAC Name: 4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCCCCCCCCCCC)CCC(=O)O
• InChI: InChI=1S/C37H62O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)41-35(33-34-36(38)39)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,24,26,35H,3-4,6,8-10,12,14-15,18,21-23,25,27-34H2,1-2H3,(H,38,39)/b7-5-,13-11-,17-16-,20-19-,26-24-
• InChIKey: OWFTUXVMACHZPI-NMJJPLBZSA-N
• XLogP: 11.39
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.90
LogP ≤ 5	11.39
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 4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid?

The IUPAC name of 4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid (CID 134756691) is 4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid.

What is the SMILES notation for 4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid?

The canonical SMILES for 4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCCCCCCCCCCC)CCC(=O)O.

What is the InChIKey of 4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid?

The InChIKey is OWFTUXVMACHZPI-NMJJPLBZSA-N. The full InChI is InChI=1S/C37H62O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)41-35(33-34-36(38)39)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,24,26,35H,3-4,6,8-10,12,14-15,18,21-23,25,27-34H2,1-2H3,(H,38,39)/b7-5-,13-11-,17-16-,20-19-,26-24-.

What are the key properties of 4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid?

4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid has a molecular weight of 570.90 g/mol, XLogP of 11.39, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid is sourced from PubChem (CID 134756691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).