chempirical

trans-Ethyl 4-hydroxycyclohexanecarboxylate

C9H16O3CAS 3618-04-0172.22 g/mol

Open in Covalent MOL file
OOOH
AlcoholEster

Properties

Molecular formula
C9H16O3
Molar mass
172.22 g/mol
Exact mass
172.1099 Da
logP
1.10Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2
Stereocentres
r, rin SMILES atom order

Identifiers

CAS number
3618-04-0
SMILES
CCOC(=O)[C@H]1CC[C@H](O)CC1
InChIKey
BZKQJSLASWRDNE-ZKCHVHJHNA-N
InChI
InChI=1/C9H16O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8,10H,2-6H2,1H3/t7-,8-

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Names and synonyms

4 names
  • Cyclohexanecarboxylic acid, 4-hydroxy-, ethyl ester, trans-
  • trans-4-Hydroxycyclohexane-1-carboxylic acid ethyl ester
  • Ethyl trans-4-hydroxycyclohexanecarboxylate
  • trans-4-Hydroxycyclohexanecarboxylic acid ethyl ester

Work with trans-Ethyl 4-hydroxycyclohexanecarboxylate

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

Ethyl cyclopropanecarboxylate4606-07-977 % similar Ethyl cyclobutanecarboxylate14924-53-966 % similar Ethyl cyclohexanecarboxylate3289-28-963 % similar Methyl 4-hydroxycyclohexanecarboxylate17449-76-261 % similar Ethyl isonipecotate1126-09-659 % similar Ethyl 4-oxocyclohexanecarboxylate17159-79-459 % similar (-)-Diethyl tartrate13811-71-757 % similar Diethyl tartrate87-91-257 % similar

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

Same formula

Ethyl tetrahydropyran-4-ylacetate103260-44-2 (1R,4R)-Methyl 4-(hydroxymethyl)cyclohexanecarboxylate110928-44-4 Ethyl α-isopropylacetoacetate1522-46-9 Ethyl pivaloylacetate17094-34-7 Ethyl 4-hydroxycyclohexanecarboxylate17159-80-7 Butyl levulinate2052-15-5 (Z)-3-Hexenyl lactate61931-81-5

Elsewhere

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