methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate

C21H32O3 — CID 50987889

About methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate

methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate (PubChem CID 50987889) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
• PubChem CID: 50987889
• Molecular Formula: C21H32O3
• Molecular Weight: 332.48 g/mol
• Exact Mass: 332.24
• IUPAC Name: methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
• SMILES: CCCCC/C=C/C/C=C/C=C/C=C/C1O[C@H]1CCCC(=O)OC
• InChI: InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b8-7+,11-10+,13-12+,16-14+/t19?,20-/m0/s1
• InChIKey: WTKAVFHPLJFCMZ-IGZYTWQKSA-N
• XLogP: 5.29
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	332.48
LogP ≤ 5	5.29
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

The IUPAC name of methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate (CID 50987889) is methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate.

What is the SMILES notation for methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

The canonical SMILES for methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate is CCCCC/C=C/C/C=C/C=C/C=C/C1O[C@H]1CCCC(=O)OC.

What is the InChIKey of methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

The InChIKey is WTKAVFHPLJFCMZ-IGZYTWQKSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b8-7+,11-10+,13-12+,16-14+/t19?,20-/m0/s1.

What are the key properties of methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate has a molecular weight of 332.48 g/mol, XLogP of 5.29, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S)-3-[(1E,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 50987889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).