(Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid

C42H72O4 — CID 138231909

About (Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid

(Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid (PubChem CID 138231909) has the molecular formula C42H72O4 and a molecular weight of 641.03 g/mol. Its IUPAC name is (Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid.

Molecular Properties

• Compound Name: (Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid
• PubChem CID: 138231909
• Molecular Formula: C42H72O4
• Molecular Weight: 641.03 g/mol
• Exact Mass: 640.54
• IUPAC Name: (Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCC/C=C\CCCCCCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C42H72O4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-28-32-36-40(37-33-29-27-30-34-38-41(43)44)46-42(45)39-35-31-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,19-22,26,31,40H,3-5,7,9-11,13,15-18,23-25,27-30,32-39H2,1-2H3,(H,43,44)/b8-6-,14-12-,21-20-,22-19-,31-26-
• InChIKey: OWPRBIXTUATJGM-PWJOIDKLSA-N
• XLogP: 13.34
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.03
LogP ≤ 5	13.34
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)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid?

The IUPAC name of (Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid (CID 138231909) is (Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid.

What is the SMILES notation for (Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid?

The canonical SMILES for (Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCC/C=C\CCCCCCCCCC)CCCCCCCC(=O)O.

What is the InChIKey of (Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid?

The InChIKey is OWPRBIXTUATJGM-PWJOIDKLSA-N. The full InChI is InChI=1S/C42H72O4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-28-32-36-40(37-33-29-27-30-34-38-41(43)44)46-42(45)39-35-31-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,19-22,26,31,40H,3-5,7,9-11,13,15-18,23-25,27-30,32-39H2,1-2H3,(H,43,44)/b8-6-,14-12-,21-20-,22-19-,31-26-.

What are the key properties of (Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid?

(Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid has a molecular weight of 641.03 g/mol, XLogP of 13.34, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-9-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxyhexacos-15-enoic acid is sourced from PubChem (CID 138231909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).