phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate

C28H42O3 — CID 141307455

About phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate

phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate (PubChem CID 141307455) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate.

Molecular Properties

• Compound Name: phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate
• PubChem CID: 141307455
• Molecular Formula: C28H42O3
• Molecular Weight: 426.64 g/mol
• Exact Mass: 426.31
• IUPAC Name: phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCOC(CC)C(=O)Oc1ccccc1
• InChI: InChI=1S/C28H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-27(4-2)28(29)31-26-23-20-19-21-24-26/h5-6,8-9,11-12,19-21,23-24,27H,3-4,7,10,13-18,22,25H2,1-2H3/b6-5-,9-8-,12-11-
• InChIKey: TWRYFXWVLUPCPC-AGRJPVHOSA-N
• XLogP: 7.98
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.64
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate?

The IUPAC name of phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate (CID 141307455) is phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate.

What is the SMILES notation for phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate?

The canonical SMILES for phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCOC(CC)C(=O)Oc1ccccc1.

What is the InChIKey of phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate?

The InChIKey is TWRYFXWVLUPCPC-AGRJPVHOSA-N. The full InChI is InChI=1S/C28H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-27(4-2)28(29)31-26-23-20-19-21-24-26/h5-6,8-9,11-12,19-21,23-24,27H,3-4,7,10,13-18,22,25H2,1-2H3/b6-5-,9-8-,12-11-.

What are the key properties of phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate?

phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate has a molecular weight of 426.64 g/mol, XLogP of 7.98, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate is sourced from PubChem (CID 141307455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).