4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid

C16H23BrO3 — CID 20984887

IUPAC4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid
SMILESCCc1cc(Br)c(OCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C16H23BrO3/c1-5-11-9-12(16(2,3)4)15(13(17)10-11)20-8-6-7-14(18)19/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyHFDFUDLMBXFYHJ-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.55
Rot. Bonds6

About 4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid

4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid (PubChem CID 20984887) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid
PubChem CID20984887
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid
SMILESCCc1cc(Br)c(OCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C16H23BrO3/c1-5-11-9-12(16(2,3)4)15(13(17)10-11)20-8-6-7-14(18)19/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyHFDFUDLMBXFYHJ-UHFFFAOYSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.55
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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Related Compounds

5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
CID 22684980
2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile
CID 22688465
2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene
CID 139649087
1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone
CID 143948636
3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid
CID 20984999
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545
4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid
CID 139839087
1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
3-bromo-5-ethyl-2-methoxybenzoic acid
CID 50882139
(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid
CID 174565442
4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
CID 22687414
3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid
CID 70583742

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid?
The IUPAC name of 4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid (CID 20984887) is 4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid.
What is the SMILES notation for 4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid?
The canonical SMILES for 4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid is CCc1cc(Br)c(OCCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid?
The InChIKey is HFDFUDLMBXFYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-5-11-9-12(16(2,3)4)15(13(17)10-11)20-8-6-7-14(18)19/h9-10H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid?
4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid has a molecular weight of 343.26 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid is sourced from PubChem (CID 20984887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).