chempirical

Trinexapac-ethyl

C13H16O5CAS 95266-40-3252.27 g/mol

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AlkeneEsterKetone

Properties

Molecular formula
C13H16O5
Molar mass
252.27 g/mol
Exact mass
252.0998 Da
Density
1.3 g/mL
Melting point
36 °C
Boiling point
above 270 °C
logP
1.32Crippen estimate
Polar surface area
80.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
95266-40-3
SMILES
CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1
InChIKey
RVKCCVTVZORVGD-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3

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

Names and synonyms

6 names
  • Cyclohexanecarboxylic acid, 4-(cyclopropylhydroxymethylene)-3,5-dioxo-, ethyl ester
  • CGA 163935
  • Cimectacarb
  • Moddus
  • Primo
  • Primo maxx

Work with Trinexapac-ethyl

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl cyclopropanecarboxylate4606-07-956 % similar Ethyl 4-hydroxycyclohexanecarboxylate17159-80-751 % similar trans-Ethyl 4-hydroxycyclohexanecarboxylate3618-04-051 % similar Ethyl cyclobutanecarboxylate14924-53-949 % similar Ethyl cyclohexanecarboxylate3289-28-947 % similar Ethyl isonipecotate1126-09-645 % similar Ethyl 4-oxocyclohexanecarboxylate17159-79-445 % similar Ethyl 3-oxocyclohexanecarboxylate33668-25-644 % similar

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

Same formula

3-Ethoxy-4-(ethoxycarbonyl)benzeneacetic acid99469-99-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook