8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid

C35H60O4 — CID 138168486

About 8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid

8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid (PubChem CID 138168486) has the molecular formula C35H60O4 and a molecular weight of 544.86 g/mol. Its IUPAC name is 8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid.

Molecular Properties

• Compound Name: 8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid
• PubChem CID: 138168486
• Molecular Formula: C35H60O4
• Molecular Weight: 544.86 g/mol
• Exact Mass: 544.45
• IUPAC Name: 8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCCCCC)CCCCCCC(=O)O
• InChI: InChI=1S/C35H60O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-28-32-35(38)39-33(29-25-21-8-6-4-2)30-26-23-24-27-31-34(36)37/h5,7,10-11,13-14,16-17,33H,3-4,6,8-9,12,15,18-32H2,1-2H3,(H,36,37)/b7-5-,11-10-,14-13-,17-16-
• InChIKey: HHMWICMHKUACBS-ZRENGBSJSA-N
• XLogP: 10.83
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 28
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.86
LogP ≤ 5	10.83
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 8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid?

The IUPAC name of 8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid (CID 138168486) is 8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid.

What is the SMILES notation for 8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid?

The canonical SMILES for 8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCCCCC)CCCCCCC(=O)O.

What is the InChIKey of 8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid?

The InChIKey is HHMWICMHKUACBS-ZRENGBSJSA-N. The full InChI is InChI=1S/C35H60O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-28-32-35(38)39-33(29-25-21-8-6-4-2)30-26-23-24-27-31-34(36)37/h5,7,10-11,13-14,16-17,33H,3-4,6,8-9,12,15,18-32H2,1-2H3,(H,36,37)/b7-5-,11-10-,14-13-,17-16-.

What are the key properties of 8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid?

8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid has a molecular weight of 544.86 g/mol, XLogP of 10.83, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid is sourced from PubChem (CID 138168486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).