chempirical

2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]acetic acid

C18H28O3CAS 13402-96-5292.42 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidEther

Properties

Molecular formula
C18H28O3
Molar mass
292.42 g/mol
Exact mass
292.2038 Da
Melting point
116–117 °C
logP
4.53Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
7

Identifiers

CAS number
13402-96-5
SMILES
CCC(C)(C)c1ccc(OCC(=O)O)c(C(C)(C)CC)c1
InChIKey
QXQMENSTZKYZCE-UHFFFAOYSA-N
InChI
InChI=1S/C18H28O3/c1-7-17(3,4)13-9-10-15(21-12-16(19)20)14(11-13)18(5,6)8-2/h9-11H,7-8,12H2,1-6H3,(H,19,20)

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Names and synonyms

9 names
  • Acetic acid, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-
  • Acetic acid, (2,4-di-tert-pentylphenoxy)-
  • Acetic acid, [2,4-bis(1,1-dimethylpropyl)phenoxy]-
  • 2,4-Di-tert-amylphenoxyacetic acid
  • 2-(2,4-Di-tert-amylphenoxy)acetic acid
  • 2,4-Bis(1,1-dimethylpropyl)phenoxyacetic acid
  • 2-(2,4-Di-tert-pentylphenoxy)aceticacid
  • 2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]acetic acid
  • 2-(2,4-Di-tert-pentylphenoxy)acetic acid

Work with 2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]acetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butanoic acid50772-35-574 % similar 2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butanoic acid13403-01-558 % similar 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid1798-04-547 % similar 2-(2,4-Dimethylphenoxy)acetic acid13334-49-145 % similar 1,2-Phenylenedioxydiacetic acid5411-14-344 % similar Mcpa94-74-643 % similar 2,4-Dibromophenoxyacetic acid10129-78-943 % similar 2-(1,1-Dimethylpropyl)-9,10-anthracenedione32588-54-842 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-(Undecyloxy)benzoic acid15872-44-3 Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate6386-38-5

Elsewhere

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