(1R,4R)-Methyl 4-(hydroxymethyl)cyclohexanecarboxylate

C₉H₁₆O₃CAS 110928-44-4172.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₆O₃
Molar mass: 172.22 g/mol
Exact mass: 172.1099 Da
logP: 0.96Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Identifiers

CAS number

110928-44-4

SMILES

COC(=O)C1CCC(CC1)CO

InChIKey

KOGYKIDJFOMAOF-UHFFFAOYSA-N

InChI

InChI=1S/C9H16O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8,10H,2-6H2,1H3

Weigh it out

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

Names and synonyms

1 names

Cyclohexanecarboxylic acid, 4-(hydroxymethyl)-, methyl ester

Work with (1R,4R)-Methyl 4-(hydroxymethyl)cyclohexanecarboxylate

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

Methyl cyclopropanecarboxylate2868-37-369 % similar 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate3399-22-269 % similar Dimethyl 1,4-cyclohexanedicarboxylate94-60-069 % similar Methyl 4-hydroxycyclohexanecarboxylate17449-76-261 % similar trans-4-(Methoxycarbonyl)cyclohexanecarboxylic acid15177-67-059 % similar 1,3-Dimethyl 1,3-cyclopentanedicarboxylate2435-36-159 % similar Methyl cyclopentanecarboxylate4630-80-259 % similar Methyl cyclohexanecarboxylate4630-82-457 % similar

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

Same formula

Ethyl tetrahydropyran-4-ylacetate103260-44-2 Ethyl α-isopropylacetoacetate1522-46-9 Ethyl pivaloylacetate17094-34-7 Ethyl 4-hydroxycyclohexanecarboxylate17159-80-7 Butyl levulinate2052-15-5 trans-Ethyl 4-hydroxycyclohexanecarboxylate3618-04-0 (Z)-3-Hexenyl lactate61931-81-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook