(Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid

C37H60O4 — CID 138116749

About (Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid

(Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid (PubChem CID 138116749) has the molecular formula C37H60O4 and a molecular weight of 568.88 g/mol. Its IUPAC name is (Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid.

Molecular Properties

• Compound Name: (Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid
• PubChem CID: 138116749
• Molecular Formula: C37H60O4
• Molecular Weight: 568.88 g/mol
• Exact Mass: 568.45
• IUPAC Name: (Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(/C=C\CCCCC)CCCCCCC(=O)O
• InChI: InChI=1S/C37H60O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30-34-37(40)41-35(31-27-23-8-6-4-2)32-28-25-26-29-33-36(38)39/h5,7,10-11,13-14,16-17,19-20,27,31,35H,3-4,6,8-9,12,15,18,21-26,28-30,32-34H2,1-2H3,(H,38,39)/b7-5-,11-10-,14-13-,17-16-,20-19-,31-27-
• InChIKey: ACXFVZKYERSHEN-XSWFJHJPSA-N
• XLogP: 11.16
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.88
LogP ≤ 5	11.16
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 (Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid?

The IUPAC name of (Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid (CID 138116749) is (Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid.

What is the SMILES notation for (Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid?

The canonical SMILES for (Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(/C=C\CCCCC)CCCCCCC(=O)O.

What is the InChIKey of (Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid?

The InChIKey is ACXFVZKYERSHEN-XSWFJHJPSA-N. The full InChI is InChI=1S/C37H60O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30-34-37(40)41-35(31-27-23-8-6-4-2)32-28-25-26-29-33-36(38)39/h5,7,10-11,13-14,16-17,19-20,27,31,35H,3-4,6,8-9,12,15,18,21-26,28-30,32-34H2,1-2H3,(H,38,39)/b7-5-,11-10-,14-13-,17-16-,20-19-,31-27-.

What are the key properties of (Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid?

(Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid has a molecular weight of 568.88 g/mol, XLogP of 11.16, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypentadec-9-enoic acid is sourced from PubChem (CID 138116749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).