chempirical

Trepibutone

C16H22O6CAS 41826-92-0310.35 g/mol

Open in Covalent MOL file
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Carboxylic acidEtherKetone

Properties

Molecular formula
C16H22O6
Molar mass
310.35 g/mol
Exact mass
310.1416 Da
Melting point
150.5 °C
logP
2.93Crippen estimate
Polar surface area
82.1 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
10

Identifiers

CAS number
41826-92-0
SMILES
CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC
InChIKey
YPTFHLJNWSJXKG-UHFFFAOYSA-N
InChI
InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)

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Names and synonyms

4 names
  • Benzenebutanoic acid, 2,4,5-triethoxy-γ-oxo-
  • 2,4,5-Triethoxy-γ-oxobenzenebutanoic acid
  • AA 149
  • Supacal

Work with Trepibutone

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

3,4-Diethoxybenzeneacetic acid38464-04-950 % similar 3-Ethoxy-4-(ethoxycarbonyl)benzeneacetic acid99469-99-546 % similar 4-Ethoxybenzenepropanoic acid4919-34-045 % similar Menbutone3562-99-045 % similar 3-Ethoxy-4-hydroxybenzeneacetic acid80018-50-444 % similar 4-Ethoxy-3-methoxybenzeneacetic acid120-13-843 % similar 3-(2',4'-Difluorobenzoyl)propionic acid110931-77-643 % similar 3,4-Diethoxybenzoic acid5409-31-442 % similar

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

Same formula

4-C-(Hydroxymethyl)-1,2-O-(1-methylethylidene)-3-O-(phenylmethyl)-α-D-erythro-pentofuranose63593-03-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook