20-(tert-Butoxy)-20-oxoicosanoic acid

C₂₄H₄₆O₄CAS 683239-16-9398.63 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₂₄H₄₆O₄
Molar mass: 398.63 g/mol
Exact mass: 398.3396 Da
logP: 7.43Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 19

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

683239-16-9

SMILES

CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O

InChIKey

JUCDAUSILDWYOA-UHFFFAOYSA-N

InChI

InChI=1S/C24H46O4/c1-24(2,3)28-23(27)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22(25)26/h4-21H2,1-3H3,(H,25,26)

Weigh it out

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

Work with 20-(tert-Butoxy)-20-oxoicosanoic 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

18-(tert-Butoxy)-18-oxooctadecanoic acid843666-40-0100 % similar 15-(tert-Butoxy)-15-oxopentadecanoic acid905302-42-3100 % similar Mono-tert-butyl succinate15026-17-277 % similar 3-(tert-Butoxy)-3-oxopropanoic acid40052-13-963 % similar Monomethyl azelate2104-19-061 % similar 1-Methyl octanedioate3946-32-561 % similar tert-Butyl 4-hydroxybutanoate59854-12-561 % similar Monomethyl sebacate818-88-261 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dilauroyl peroxide105-74-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook