[2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate

C26H35BrO4 — CID 177494658

About [2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate

[2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate (PubChem CID 177494658) has the molecular formula C26H35BrO4 and a molecular weight of 491.47 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate
• PubChem CID: 177494658
• Molecular Formula: C26H35BrO4
• Molecular Weight: 491.47 g/mol
• Exact Mass: 490.17
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate
• SMILES: CC/C=C\C/C=C\C[C@H]1O[C@H]1CCCCCCCC(=O)OCC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C26H35BrO4/c1-2-3-4-5-7-10-13-24-25(31-24)14-11-8-6-9-12-15-26(29)30-20-23(28)21-16-18-22(27)19-17-21/h3-4,7,10,16-19,24-25H,2,5-6,8-9,11-15,20H2,1H3/b4-3-,10-7-/t24-,25+/m1/s1
• InChIKey: RUESRGNEFNCRBK-FSEKKFBUSA-N
• XLogP: 6.98
• TPSA: 55.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate (CID 177494658) is [2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate.

What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate?

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate is CC/C=C\C/C=C\C[C@H]1O[C@H]1CCCCCCCC(=O)OCC(=O)c1ccc(Br)cc1.

What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate?

The InChIKey is RUESRGNEFNCRBK-FSEKKFBUSA-N. The full InChI is InChI=1S/C26H35BrO4/c1-2-3-4-5-7-10-13-24-25(31-24)14-11-8-6-9-12-15-26(29)30-20-23(28)21-16-18-22(27)19-17-21/h3-4,7,10,16-19,24-25H,2,5-6,8-9,11-15,20H2,1H3/b4-3-,10-7-/t24-,25+/m1/s1.

What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate?

[2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate has a molecular weight of 491.47 g/mol, XLogP of 6.98, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate is sourced from PubChem (CID 177494658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).