5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid

C16H23BrO3 — CID 146405822

IUPAC5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid
SMILESCCC(C)(CCCOc1cc(C)c(Br)cc1C)C(=O)O
InChIInChI=1S/C16H23BrO3/c1-5-16(4,15(18)19)7-6-8-20-14-10-11(2)13(17)9-12(14)3/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeySBITUHWRWSDSOJ-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.73
Rot. Bonds7

About 5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid

5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid (PubChem CID 146405822) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid
PubChem CID146405822
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid
SMILESCCC(C)(CCCOc1cc(C)c(Br)cc1C)C(=O)O
InChIInChI=1S/C16H23BrO3/c1-5-16(4,15(18)19)7-6-8-20-14-10-11(2)13(17)9-12(14)3/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeySBITUHWRWSDSOJ-UHFFFAOYSA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid?
The IUPAC name of 5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid (CID 146405822) is 5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid.
What is the SMILES notation for 5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid?
The canonical SMILES for 5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid is CCC(C)(CCCOc1cc(C)c(Br)cc1C)C(=O)O.
What is the InChIKey of 5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid?
The InChIKey is SBITUHWRWSDSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-5-16(4,15(18)19)7-6-8-20-14-10-11(2)13(17)9-12(14)3/h9-10H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid?
5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid has a molecular weight of 343.26 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,5-dimethylphenoxy)-2-ethyl-2-methylpentanoic acid is sourced from PubChem (CID 146405822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).