ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate

C31H39BrO5 — CID 102259154

About ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate

ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate (PubChem CID 102259154) has the molecular formula C31H39BrO5 and a molecular weight of 571.55 g/mol. Its IUPAC name is ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

• Compound Name: ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate
• PubChem CID: 102259154
• Molecular Formula: C31H39BrO5
• Molecular Weight: 571.55 g/mol
• Exact Mass: 570.20
• IUPAC Name: ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate
• SMILES: CCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)COc1cc(Br)c(OCc2ccccc2)cc1OC
• InChI: InChI=1S/C31H39BrO5/c1-6-35-31(33)18-24(3)14-10-12-23(2)13-11-15-25(4)21-36-30-19-27(32)28(20-29(30)34-5)37-22-26-16-8-7-9-17-26/h7-9,12,15-20H,6,10-11,13-14,21-22H2,1-5H3/b23-12+,24-18+,25-15+
• InChIKey: YZJGIFDFHWAUER-ZPBHQLHNSA-N
• XLogP: 8.38
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate?

The IUPAC name of ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate (CID 102259154) is ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate.

What is the SMILES notation for ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate?

The canonical SMILES for ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate is CCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)COc1cc(Br)c(OCc2ccccc2)cc1OC.

What is the InChIKey of ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate?

The InChIKey is YZJGIFDFHWAUER-ZPBHQLHNSA-N. The full InChI is InChI=1S/C31H39BrO5/c1-6-35-31(33)18-24(3)14-10-12-23(2)13-11-15-25(4)21-36-30-19-27(32)28(20-29(30)34-5)37-22-26-16-8-7-9-17-26/h7-9,12,15-20H,6,10-11,13-14,21-22H2,1-5H3/b23-12+,24-18+,25-15+.

What are the key properties of ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate?

ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate has a molecular weight of 571.55 g/mol, XLogP of 8.38, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 102259154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).