4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate

C56H86Br3ClO9 — CID 164981434

IUPAC4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate
SMILESCC(C)COC(=O)C(C)(C)CCCCCl.Cc1cc(Br)c(C)cc1O.Cc1cc(OCCCCC(C)(C)C(=O)O)c(C)cc1Br.Cc1cc(OCCCCC(C)(C)C(=O)OCC(C)C)c(C)cc1Br
InChIInChI=1S/C20H31BrO3.C16H23BrO3.C12H23ClO2.C8H9BrO/c1-14(2)13-24-19(22)20(5,6)9-7-8-10-23-18-12-15(3)17(21)11-16(18)4;1-11-10-14(12(2)9-13(11)17)20-8-6-5-7-16(3,4)15(18)19;1-10(2)9-15-11(14)12(3,4)7-5-6-8-13;1-5-4-8(10)6(2)3-7(5)9/h11-12,14H,7-10,13H2,1-6H3;9-10H,5-8H2,1-4H3,(H,18,19);10H,5-9H2,1-4H3;3-4,10H,1-2H3
InChIKeyFNVAOWUUFRAXOK-UHFFFAOYSA-N
MW1178.46 g/mol
LogP16.96
Rot. Bonds23

About 4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate

4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate (PubChem CID 164981434) has the molecular formula C56H86Br3ClO9 and a molecular weight of 1178.46 g/mol. Its IUPAC name is 4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate.

Molecular Properties

Compound Name4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate
PubChem CID164981434
Molecular FormulaC56H86Br3ClO9
Molecular Weight1178.46 g/mol
Exact Mass1174.35
IUPAC Name4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate
SMILESCC(C)COC(=O)C(C)(C)CCCCCl.Cc1cc(Br)c(C)cc1O.Cc1cc(OCCCCC(C)(C)C(=O)O)c(C)cc1Br.Cc1cc(OCCCCC(C)(C)C(=O)OCC(C)C)c(C)cc1Br
InChIInChI=1S/C20H31BrO3.C16H23BrO3.C12H23ClO2.C8H9BrO/c1-14(2)13-24-19(22)20(5,6)9-7-8-10-23-18-12-15(3)17(21)11-16(18)4;1-11-10-14(12(2)9-13(11)17)20-8-6-5-7-16(3,4)15(18)19;1-10(2)9-15-11(14)12(3,4)7-5-6-8-13;1-5-4-8(10)6(2)3-7(5)9/h11-12,14H,7-10,13H2,1-6H3;9-10H,5-8H2,1-4H3,(H,18,19);10H,5-9H2,1-4H3;3-4,10H,1-2H3
InChIKeyFNVAOWUUFRAXOK-UHFFFAOYSA-N
XLogP16.96
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.46
LogP ≤ 516.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate?
The IUPAC name of 4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate (CID 164981434) is 4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate.
What is the SMILES notation for 4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate?
The canonical SMILES for 4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate is CC(C)COC(=O)C(C)(C)CCCCCl.Cc1cc(Br)c(C)cc1O.Cc1cc(OCCCCC(C)(C)C(=O)O)c(C)cc1Br.Cc1cc(OCCCCC(C)(C)C(=O)OCC(C)C)c(C)cc1Br.
What is the InChIKey of 4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate?
The InChIKey is FNVAOWUUFRAXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO3.C16H23BrO3.C12H23ClO2.C8H9BrO/c1-14(2)13-24-19(22)20(5,6)9-7-8-10-23-18-12-15(3)17(21)11-16(18)4;1-11-10-14(12(2)9-13(11)17)20-8-6-5-7-16(3,4)15(18)19;1-10(2)9-15-11(14)12(3,4)7-5-6-8-13;1-5-4-8(10)6(2)3-7(5)9/h11-12,14H,7-10,13H2,1-6H3;9-10H,5-8H2,1-4H3,(H,18,19);10H,5-9H2,1-4H3;3-4,10H,1-2H3.
What are the key properties of 4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate?
4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate has a molecular weight of 1178.46 g/mol, XLogP of 16.96, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethylphenol;6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoic acid;2-methylpropyl 6-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylhexanoate;2-methylpropyl 6-chloro-2,2-dimethylhexanoate is sourced from PubChem (CID 164981434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).