chempirical

4-Propoxymandelic acid

C11H14O4CAS 79694-16-9210.23 g/mol

Open in Covalent MOL file
OOHOOH
AlcoholCarboxylic acidEther

Properties

Molecular formula
C11H14O4
Molar mass
210.23 g/mol
Exact mass
210.0892 Da
logP
1.59Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5

Identifiers

CAS number
79694-16-9
SMILES
CCCOc1ccc(C(O)C(=O)O)cc1
InChIKey
UBHMYNPCDNGWBM-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O4/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,10,12H,2,7H2,1H3,(H,13,14)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Benzeneacetic acid, α-hydroxy-4-propoxy-
  • α-Hydroxy-4-propoxybenzeneacetic acid
  • Hydroxy(4-propoxyphenyl)acetic acid
  • 2-Hydroxy-2-(4-propoxyphenyl)aceticacid
  • 2-Hydroxy-2-(4-propoxyphenyl)acetic acid

Work with 4-Propoxymandelic 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-Methoxymandelic acid10502-44-062 % similar 4-Propoxybenzoic acid5438-19-754 % similar 4-Hydroxymandelic acid1198-84-153 % similar (S)-Mandelic acid17199-29-050 % similar 4-Propoxyphenol18979-50-550 % similar 3′,4′-Methylenedioxymandelic acid27738-46-150 % similar 4-Fluoromandelic acid395-33-550 % similar 4-Chloromandelic acid492-86-450 % similar

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

Same formula

3-(2,3-Dimethoxyphenyl)propanoic acid10538-48-4 3-(2,5-Dimethoxyphenyl)propionic acid10538-49-5 3′,4′,5′-Trimethoxyacetophenone1136-86-3 4-Ethoxy-3-methoxybenzeneacetic acid120-13-8 2′,3′,4′-Trimethoxyacetophenone13909-73-4 3-(3,4-Dimethoxyphenyl)propionic acid2107-70-2 2,3,4-Trimethoxy-6-methylbenzaldehyde22383-85-3 3,4-Diethoxybenzoic acid5409-31-4

Elsewhere

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