4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate

C56H86Br3ClO9 — CID 164959594

About 4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate

4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate (PubChem CID 164959594) has the molecular formula C56H86Br3ClO9 and a molecular weight of 1178.46 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate.

Molecular Properties

• Compound Name: 4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
• PubChem CID: 164959594
• Molecular Formula: C56H86Br3ClO9
• Molecular Weight: 1178.46 g/mol
• Exact Mass: 1174.35
• IUPAC Name: 4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
• SMILES: CC(C)COC(=O)C(C)(C)CCCCl.CCc1cc(Br)c(C)cc1O.CCc1cc(Br)c(C)cc1OCCCC(C)(C)C(=O)O.CCc1cc(Br)c(C)cc1OCCCC(C)(C)C(=O)OCC(C)C
• InChI: InChI=1S/C20H31BrO3.C16H23BrO3.C11H21ClO2.C9H11BrO/c1-7-16-12-17(21)15(4)11-18(16)23-10-8-9-20(5,6)19(22)24-13-14(2)3;1-5-12-10-13(17)11(2)9-14(12)20-8-6-7-16(3,4)15(18)19;1-9(2)8-14-10(13)11(3,4)6-5-7-12;1-3-7-5-8(10)6(2)4-9(7)11/h11-12,14H,7-10,13H2,1-6H3;9-10H,5-8H2,1-4H3,(H,18,19);9H,5-8H2,1-4H3;4-5,11H,3H2,1-2H3
• InChIKey: BQPQRPMYWZRCOH-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.46
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?

The IUPAC name of 4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate (CID 164959594) is 4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate.

What is the SMILES notation for 4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?

The canonical SMILES for 4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate is CC(C)COC(=O)C(C)(C)CCCCl.CCc1cc(Br)c(C)cc1O.CCc1cc(Br)c(C)cc1OCCCC(C)(C)C(=O)O.CCc1cc(Br)c(C)cc1OCCCC(C)(C)C(=O)OCC(C)C.

What is the InChIKey of 4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?

The InChIKey is BQPQRPMYWZRCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO3.C16H23BrO3.C11H21ClO2.C9H11BrO/c1-7-16-12-17(21)15(4)11-18(16)23-10-8-9-20(5,6)19(22)24-13-14(2)3;1-5-12-10-13(17)11(2)9-14(12)20-8-6-7-16(3,4)15(18)19;1-9(2)8-14-10(13)11(3,4)6-5-7-12;1-3-7-5-8(10)6(2)4-9(7)11/h11-12,14H,7-10,13H2,1-6H3;9-10H,5-8H2,1-4H3,(H,18,19);9H,5-8H2,1-4H3;4-5,11H,3H2,1-2H3.

What are the key properties of 4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?

4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate has a molecular weight of 1178.46 g/mol, XLogP of 16.55, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-ethyl-5-methylphenol;5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-ethyl-5-methylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate is sourced from PubChem (CID 164959594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).