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

C53H80Br3ClO12 — CID 164961684

IUPAC4-bromo-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)CCCCl.Cc1cc(O)c(C)c(O)c1Br.Cc1cc(OCCCC(C)(C)C(=O)O)c(C)c(O)c1Br.Cc1cc(OCCCC(C)(C)C(=O)OCC(C)C)c(C)c(O)c1Br
InChIInChI=1S/C19H29BrO4.C15H21BrO4.C11H21ClO2.C8H9BrO2/c1-12(2)11-24-18(22)19(5,6)8-7-9-23-15-10-13(3)16(20)17(21)14(15)4;1-9-8-11(10(2)13(17)12(9)16)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(10)5(2)8(11)7(4)9/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
InChIKeyBXSMYSMMXVXIJV-UHFFFAOYSA-N
MW1184.38 g/mol
LogP14.91
Rot. Bonds20

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

4-bromo-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate (PubChem CID 164961684) has the molecular formula C53H80Br3ClO12 and a molecular weight of 1184.38 g/mol. Its IUPAC name is 4-bromo-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate.

Molecular Properties

Compound Name4-bromo-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
PubChem CID164961684
Molecular FormulaC53H80Br3ClO12
Molecular Weight1184.38 g/mol
Exact Mass1180.29
IUPAC Name4-bromo-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)CCCCl.Cc1cc(O)c(C)c(O)c1Br.Cc1cc(OCCCC(C)(C)C(=O)O)c(C)c(O)c1Br.Cc1cc(OCCCC(C)(C)C(=O)OCC(C)C)c(C)c(O)c1Br
InChIInChI=1S/C19H29BrO4.C15H21BrO4.C11H21ClO2.C8H9BrO2/c1-12(2)11-24-18(22)19(5,6)8-7-9-23-15-10-13(3)16(20)17(21)14(15)4;1-9-8-11(10(2)13(17)12(9)16)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(10)5(2)8(11)7(4)9/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
InChIKeyBXSMYSMMXVXIJV-UHFFFAOYSA-N
XLogP14.91
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.38
LogP ≤ 514.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-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 4-bromo-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
The IUPAC name of 4-bromo-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate (CID 164961684) is 4-bromo-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate.
What is the SMILES notation for 4-bromo-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
The canonical SMILES for 4-bromo-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate is CC(C)COC(=O)C(C)(C)CCCCl.Cc1cc(O)c(C)c(O)c1Br.Cc1cc(OCCCC(C)(C)C(=O)O)c(C)c(O)c1Br.Cc1cc(OCCCC(C)(C)C(=O)OCC(C)C)c(C)c(O)c1Br.
What is the InChIKey of 4-bromo-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
The InChIKey is BXSMYSMMXVXIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO4.C15H21BrO4.C11H21ClO2.C8H9BrO2/c1-12(2)11-24-18(22)19(5,6)8-7-9-23-15-10-13(3)16(20)17(21)14(15)4;1-9-8-11(10(2)13(17)12(9)16)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(10)5(2)8(11)7(4)9/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-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
4-bromo-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-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-2,5-dimethylbenzene-1,3-diol;5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-3-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate is sourced from PubChem (CID 164961684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).