4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate

C53H80Br3ClO12 — CID 164953697

About 4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate

4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate (PubChem CID 164953697) has the molecular formula C53H80Br3ClO12 and a molecular weight of 1184.38 g/mol. Its IUPAC name is 4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate.

Molecular Properties

• Compound Name: 4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
• PubChem CID: 164953697
• Molecular Formula: C53H80Br3ClO12
• Molecular Weight: 1184.38 g/mol
• Exact Mass: 1180.29
• IUPAC Name: 4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
• SMILES: CC(C)COC(=O)C(C)(C)CCCCl.Cc1cc(Br)c(C)c(O)c1O.Cc1cc(Br)c(C)c(O)c1OCCCC(C)(C)C(=O)O.Cc1cc(Br)c(C)c(O)c1OCCCC(C)(C)C(=O)OCC(C)C
• InChI: InChI=1S/C19H29BrO4.C15H21BrO4.C11H21ClO2.C8H9BrO2/c1-12(2)11-24-18(22)19(5,6)8-7-9-23-17-13(3)10-15(20)14(4)16(17)21;1-9-8-11(16)10(2)12(17)13(9)20-7-5-6-15(3,4)14(18)19;1-9(2)8-14-10(13)11(3,4)6-5-7-12;1-4-3-6(9)5(2)8(11)7(4)10/h10,12,21H,7-9,11H2,1-6H3;8,17H,5-7H2,1-4H3,(H,18,19);9H,5-8H2,1-4H3;3,10-11H,1-2H3
• InChIKey: AWLMYDIMASRTQP-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.38
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?

The IUPAC name of 4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate (CID 164953697) is 4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate.

What is the SMILES notation for 4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?

The canonical SMILES for 4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate is CC(C)COC(=O)C(C)(C)CCCCl.Cc1cc(Br)c(C)c(O)c1O.Cc1cc(Br)c(C)c(O)c1OCCCC(C)(C)C(=O)O.Cc1cc(Br)c(C)c(O)c1OCCCC(C)(C)C(=O)OCC(C)C.

What is the InChIKey of 4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?

The InChIKey is AWLMYDIMASRTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO4.C15H21BrO4.C11H21ClO2.C8H9BrO2/c1-12(2)11-24-18(22)19(5,6)8-7-9-23-17-13(3)10-15(20)14(4)16(17)21;1-9-8-11(16)10(2)12(17)13(9)20-7-5-6-15(3,4)14(18)19;1-9(2)8-14-10(13)11(3,4)6-5-7-12;1-4-3-6(9)5(2)8(11)7(4)10/h10,12,21H,7-9,11H2,1-6H3;8,17H,5-7H2,1-4H3,(H,18,19);9H,5-8H2,1-4H3;3,10-11H,1-2H3.

What are the key properties of 4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?

4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate has a molecular weight of 1184.38 g/mol, XLogP of 14.91, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3,6-dimethylbenzene-1,2-diol;5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-hydroxy-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate is sourced from PubChem (CID 164953697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).