(Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid

C40H70O4 — CID 138224687

About (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid

(Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid (PubChem CID 138224687) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid.

Molecular Properties

• Compound Name: (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid
• PubChem CID: 138224687
• Molecular Formula: C40H70O4
• Molecular Weight: 615.00 g/mol
• Exact Mass: 614.53
• IUPAC Name: (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCC/C=C\CCCCCCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C40H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-26-30-34-38(35-31-27-25-28-32-36-39(41)42)44-40(43)37-33-29-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,38H,3-5,7,9-11,13,15-17,19,22,24-37H2,1-2H3,(H,41,42)/b8-6-,14-12-,20-18-,23-21-
• InChIKey: OAFIULUMDGJRMJ-ZQMIZWQCSA-N
• XLogP: 12.78
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.00
LogP ≤ 5	12.78
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid?

The IUPAC name of (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid (CID 138224687) is (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid.

What is the SMILES notation for (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid?

The canonical SMILES for (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCC/C=C\CCCCCCCCCC)CCCCCCCC(=O)O.

What is the InChIKey of (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid?

The InChIKey is OAFIULUMDGJRMJ-ZQMIZWQCSA-N. The full InChI is InChI=1S/C40H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-26-30-34-38(35-31-27-25-28-32-36-39(41)42)44-40(43)37-33-29-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,38H,3-5,7,9-11,13,15-17,19,22,24-37H2,1-2H3,(H,41,42)/b8-6-,14-12-,20-18-,23-21-.

What are the key properties of (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid?

(Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid has a molecular weight of 615.00 g/mol, XLogP of 12.78, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid is sourced from PubChem (CID 138224687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).