4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate

C53H77Br3ClI3O9 — CID 165013572

IUPAC4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)CCCCl.Cc1cc(Br)c(C)c(I)c1O.Cc1cc(Br)c(C)c(I)c1OCCCC(C)(C)C(=O)O.Cc1cc(Br)c(C)c(I)c1OCCCC(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C19H28BrIO3.C15H20BrIO3.C11H21ClO2.C8H8BrIO/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)7(10)8(4)11/h10,12H,7-9,11H2,1-6H3;8H,5-7H2,1-4H3,(H,18,19);9H,5-8H2,1-4H3;3,11H,1-2H3
InChIKeyKBHZCTWVRYSSPJ-UHFFFAOYSA-N
MW1514.07 g/mol
LogP17.60
Rot. Bonds20

About 4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate

4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate (PubChem CID 165013572) has the molecular formula C53H77Br3ClI3O9 and a molecular weight of 1514.07 g/mol. Its IUPAC name is 4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate.

Molecular Properties

Compound Name4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
PubChem CID165013572
Molecular FormulaC53H77Br3ClI3O9
Molecular Weight1514.07 g/mol
Exact Mass1509.99
IUPAC Name4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)CCCCl.Cc1cc(Br)c(C)c(I)c1O.Cc1cc(Br)c(C)c(I)c1OCCCC(C)(C)C(=O)O.Cc1cc(Br)c(C)c(I)c1OCCCC(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C19H28BrIO3.C15H20BrIO3.C11H21ClO2.C8H8BrIO/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)7(10)8(4)11/h10,12H,7-9,11H2,1-6H3;8H,5-7H2,1-4H3,(H,18,19);9H,5-8H2,1-4H3;3,11H,1-2H3
InChIKeyKBHZCTWVRYSSPJ-UHFFFAOYSA-N
XLogP17.60
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001514.07
LogP ≤ 517.60
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
The IUPAC name of 4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate (CID 165013572) is 4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate.
What is the SMILES notation for 4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
The canonical SMILES for 4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-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(I)c1O.Cc1cc(Br)c(C)c(I)c1OCCCC(C)(C)C(=O)O.Cc1cc(Br)c(C)c(I)c1OCCCC(C)(C)C(=O)OCC(C)C.
What is the InChIKey of 4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
The InChIKey is KBHZCTWVRYSSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrIO3.C15H20BrIO3.C11H21ClO2.C8H8BrIO/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)7(10)8(4)11/h10,12H,7-9,11H2,1-6H3;8H,5-7H2,1-4H3,(H,18,19);9H,5-8H2,1-4H3;3,11H,1-2H3.
What are the key properties of 4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate?
4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate has a molecular weight of 1514.07 g/mol, XLogP of 17.60, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-iodo-3,6-dimethylphenol;5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoic acid;2-methylpropyl 5-(4-bromo-2-iodo-3,6-dimethylphenoxy)-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate is sourced from PubChem (CID 165013572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).