5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid

C15H21BrO5 — CID 146405826

IUPAC5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid
SMILESCOc1cc(OCCCC(C)(C)C(=O)O)c(OC)cc1Br
InChIInChI=1S/C15H21BrO5/c1-15(2,14(17)18)6-5-7-21-13-9-11(19-3)10(16)8-12(13)20-4/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyAQTODMIADKLLQD-UHFFFAOYSA-N
MW361.23 g/mol
LogP3.74
Rot. Bonds8

About 5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid

5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid (PubChem CID 146405826) has the molecular formula C15H21BrO5 and a molecular weight of 361.23 g/mol. Its IUPAC name is 5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid
PubChem CID146405826
Molecular FormulaC15H21BrO5
Molecular Weight361.23 g/mol
Exact Mass360.06
IUPAC Name5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid
SMILESCOc1cc(OCCCC(C)(C)C(=O)O)c(OC)cc1Br
InChIInChI=1S/C15H21BrO5/c1-15(2,14(17)18)6-5-7-21-13-9-11(19-3)10(16)8-12(13)20-4/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyAQTODMIADKLLQD-UHFFFAOYSA-N
XLogP3.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid (CID 146405826) is 5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid is COc1cc(OCCCC(C)(C)C(=O)O)c(OC)cc1Br.
What is the InChIKey of 5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid?
The InChIKey is AQTODMIADKLLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO5/c1-15(2,14(17)18)6-5-7-21-13-9-11(19-3)10(16)8-12(13)20-4/h8-9H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid?
5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid has a molecular weight of 361.23 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 146405826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).