(7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid

C32H54O4 — CID 138145898

About (7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid

(7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid (PubChem CID 138145898) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is (7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid.

Molecular Properties

• Compound Name: (7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid
• PubChem CID: 138145898
• Molecular Formula: C32H54O4
• Molecular Weight: 502.78 g/mol
• Exact Mass: 502.40
• IUPAC Name: (7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid
• SMILES: CC/C=C\C/C=C\C(/C=C\CCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C32H54O4/c1-3-5-7-9-10-11-12-13-14-15-16-21-25-29-32(35)36-30(26-22-18-8-6-4-2)27-23-19-17-20-24-28-31(33)34/h6,8,11-12,22-23,26-27,30H,3-5,7,9-10,13-21,24-25,28-29H2,1-2H3,(H,33,34)/b8-6-,12-11-,26-22-,27-23-
• InChIKey: DPBNOFHVOHLANQ-WGCNJLGDSA-N
• XLogP: 9.66
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.78
LogP ≤ 5	9.66
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 (7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid?

The IUPAC name of (7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid (CID 138145898) is (7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid.

What is the SMILES notation for (7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid?

The canonical SMILES for (7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid is CC/C=C\C/C=C\C(/C=C\CCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of (7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid?

The InChIKey is DPBNOFHVOHLANQ-WGCNJLGDSA-N. The full InChI is InChI=1S/C32H54O4/c1-3-5-7-9-10-11-12-13-14-15-16-21-25-29-32(35)36-30(26-22-18-8-6-4-2)27-23-19-17-20-24-28-31(33)34/h6,8,11-12,22-23,26-27,30H,3-5,7,9-10,13-21,24-25,28-29H2,1-2H3,(H,33,34)/b8-6-,12-11-,26-22-,27-23-.

What are the key properties of (7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid?

(7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid has a molecular weight of 502.78 g/mol, XLogP of 9.66, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,10Z,13Z)-9-[(Z)-hexadec-9-enoyl]oxyhexadeca-7,10,13-trienoic acid is sourced from PubChem (CID 138145898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).