Methyl 2E,4Z-hexadecadienoate

C₁₇H₃₀O₂ — CID 131751123

About Methyl 2E,4Z-hexadecadienoate

Methyl 2E,4Z-hexadecadienoate (PubChem CID 131751123) has the molecular formula C₁₇H₃₀O₂ and a molecular weight of 266.43 g/mol. Its IUPAC name is methyl (2E,4Z)-hexadeca-2,4-dienoate.

Molecular Properties

• Compound Name: Methyl 2E,4Z-hexadecadienoate
• PubChem CID: 131751123
• Molecular Formula: C₁₇H₃₀O₂
• Molecular Weight: 266.43 g/mol
• Exact Mass: 266.22
• IUPAC Name: methyl (2E,4Z)-hexadeca-2,4-dienoate
• SMILES: CCCCCCCCCCC/C=C\C=C\C(=O)OC
• InChI: InChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h13-16H,3-12H2,1-2H3/b14-13-,16-15+
• InChIKey: ACUIYXOOZPHRRA-DHEZTBRESA-N
• XLogP: 5.19
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	266.43
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2E,4Z-hexadecadienoate?

The IUPAC name of Methyl 2E,4Z-hexadecadienoate (CID 131751123) is methyl (2E,4Z)-hexadeca-2,4-dienoate.

What is the SMILES notation for Methyl 2E,4Z-hexadecadienoate?

The canonical SMILES for Methyl 2E,4Z-hexadecadienoate is CCCCCCCCCCC/C=C\C=C\C(=O)OC.

What is the InChIKey of Methyl 2E,4Z-hexadecadienoate?

The InChIKey is ACUIYXOOZPHRRA-DHEZTBRESA-N. The full InChI is InChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h13-16H,3-12H2,1-2H3/b14-13-,16-15+.

What are the key properties of Methyl 2E,4Z-hexadecadienoate?

Methyl 2E,4Z-hexadecadienoate has a molecular weight of 266.43 g/mol, XLogP of 5.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2E,4Z-hexadecadienoate is sourced from PubChem (CID 131751123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131751123 — identifiers, structure, computed properties (public domain)

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