chempirical

4-Methylumbelliferyl oleate

C28H40O4CAS 18323-58-5440.62 g/mol

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AlkeneEster

Properties

Molecular formula
C28H40O4
Molar mass
440.62 g/mol
Exact mass
440.2927 Da
Melting point
59–61 °C
logP
8.04Crippen estimate
Polar surface area
56.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
16

Identifiers

CAS number
18323-58-5
SMILES
CCCCCCCC/C=CCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey
NKQFKJYKCVDLPT-KHPPLWFESA-N
InChI
InChI=1S/C28H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24/h10-11,19-22H,3-9,12-18H2,1-2H3/b11-10-

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Names and synonyms

6 names
  • 9-Octadecenoic acid (9Z)-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester
  • Oleic acid, ester with 7-hydroxy-4-methylcoumarin
  • 9-Octadecenoic acid (Z)-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester
  • Coumarin, 7-hydroxy-4-methyl-, oleate
  • Oleoyl 4-methylumbelliferone
  • 4-Methylumbelliferone oleate

Work with 4-Methylumbelliferyl oleate

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

4-Methylumbelliferyl heptanoate18319-92-190 % similar 4-Methylumbelliferyl acetate2747-05-954 % similar 7-Ethoxy-4-methylcoumarin87-05-851 % similar 7-Methoxy-4-methylcoumarin2555-28-448 % similar 4-Methylphenyl octanoate59558-23-548 % similar β-Naphthyl laurate6343-73-347 % similar 2-Naphthyl myristate7262-80-847 % similar O,O-Diethyl O-(4-methyl-2-oxo-2H-1-benzopyran-7-yl) phosphorothioate299-45-647 % similar

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

Elsewhere

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