chempirical

Methyl olivetolate

C13H18O4CAS 58016-28-7238.28 g/mol

Open in Covalent MOL file
OHOHOO
EsterPhenol

Properties

Molecular formula
C13H18O4
Molar mass
238.28 g/mol
Exact mass
238.1205 Da
Melting point
105–106 °C
logP
2.62Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5

Identifiers

CAS number
58016-28-7
SMILES
CCCCCc1cc(O)cc(O)c1C(=O)OC
InChIKey
RQGAOBDPFOADCM-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h7-8,14-15H,3-6H2,1-2H3

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

Names and synonyms

4 names
  • Benzoic acid, 2,4-dihydroxy-6-pentyl-, methyl ester
  • Olivetolcarboxylic acid, methyl ether
  • Methyl 2,4-dihydroxy-6-pentylbenzoate
  • (6-Pentyl-2,4-dihydroxybenzoic acid methyl ester

Work with Methyl olivetolate

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

Olivetolic acid491-72-567 % similar Methyl 2,4,6-trihydroxybenzoate3147-39-563 % similar Hexylresorcinol136-77-648 % similar 4-Dodecylresorcinol24305-56-448 % similar Methyl 2,4-dihydroxybenzoate2150-47-245 % similar 4-Butylresorcinol18979-61-843 % similar Dimethyl 5-hydroxyisophthalate13036-02-743 % similar 3,5-Dihydroxybenzoic acid methyl ester2150-44-943 % similar

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

Elsewhere

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