2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate

C53H80Br3ClO9 — CID 164952333

IUPAC2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)CCCCl.Cc1ccc(C)c(Br)c1O.Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1Br.Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCC(C)C)c1Br
InChIInChI=1S/C19H29BrO3.C15H21BrO3.C11H21ClO2.C8H9BrO/c1-13(2)12-23-18(21)19(5,6)10-7-11-22-17-15(4)9-8-14(3)16(17)20;1-10-6-7-11(2)13(12(10)16)19-9-5-8-15(3,4)14(17)18;1-9(2)8-14-10(13)11(3,4)6-5-7-12;1-5-3-4-6(2)8(10)7(5)9/h8-9,13H,7,10-12H2,1-6H3;6-7H,5,8-9H2,1-4H3,(H,17,18);9H,5-8H2,1-4H3;3-4,10H,1-2H3
InChIKeyASAONEGUJOVBSE-UHFFFAOYSA-N
MW1136.38 g/mol
LogP15.79
Rot. Bonds20

About 2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate

2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate (PubChem CID 164952333) has the molecular formula C53H80Br3ClO9 and a molecular weight of 1136.38 g/mol. Its IUPAC name is 2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate.

Molecular Properties

Compound Name2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
PubChem CID164952333
Molecular FormulaC53H80Br3ClO9
Molecular Weight1136.38 g/mol
Exact Mass1132.30
IUPAC Name2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)CCCCl.Cc1ccc(C)c(Br)c1O.Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1Br.Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCC(C)C)c1Br
InChIInChI=1S/C19H29BrO3.C15H21BrO3.C11H21ClO2.C8H9BrO/c1-13(2)12-23-18(21)19(5,6)10-7-11-22-17-15(4)9-8-14(3)16(17)20;1-10-6-7-11(2)13(12(10)16)19-9-5-8-15(3,4)14(17)18;1-9(2)8-14-10(13)11(3,4)6-5-7-12;1-5-3-4-6(2)8(10)7(5)9/h8-9,13H,7,10-12H2,1-6H3;6-7H,5,8-9H2,1-4H3,(H,17,18);9H,5-8H2,1-4H3;3-4,10H,1-2H3
InChIKeyASAONEGUJOVBSE-UHFFFAOYSA-N
XLogP15.79
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.38
LogP ≤ 515.79
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 2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
The IUPAC name of 2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate (CID 164952333) is 2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate.
What is the SMILES notation for 2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
The canonical SMILES for 2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate is CC(C)COC(=O)C(C)(C)CCCCl.Cc1ccc(C)c(Br)c1O.Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1Br.Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCC(C)C)c1Br.
What is the InChIKey of 2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
The InChIKey is ASAONEGUJOVBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO3.C15H21BrO3.C11H21ClO2.C8H9BrO/c1-13(2)12-23-18(21)19(5,6)10-7-11-22-17-15(4)9-8-14(3)16(17)20;1-10-6-7-11(2)13(12(10)16)19-9-5-8-15(3,4)14(17)18;1-9(2)8-14-10(13)11(3,4)6-5-7-12;1-5-3-4-6(2)8(10)7(5)9/h8-9,13H,7,10-12H2,1-6H3;6-7H,5,8-9H2,1-4H3,(H,17,18);9H,5-8H2,1-4H3;3-4,10H,1-2H3.
What are the key properties of 2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate has a molecular weight of 1136.38 g/mol, XLogP of 15.79, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,6-dimethylphenol;5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(2-bromo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate is sourced from PubChem (CID 164952333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).