chempirical

Methyl 7-hydroxyhept-5-ynoate

C8H12O3CAS 50781-91-4156.18 g/mol

Open in Covalent MOL file
OOOH
AlcoholAlkyneEster

Properties

Molecular formula
C8H12O3
Molar mass
156.18 g/mol
Exact mass
156.0786 Da
logP
0.33Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
50781-91-4
SMILES
COC(=O)CCCC#CCO
InChIKey
MJJQYDLZLSJJMW-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7-9/h9H,2,4,6-7H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • 7-Hydroxy-5-heptynoic Acid Methyl Ester
  • Starbld0007662
  • Methyl 7-Hydroxy-5-heptynoate
  • 7-Hydroxy-hept-5-ynoic acid methyl ester

Work with Methyl 7-hydroxyhept-5-ynoate

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

Dimethyl glutarate1119-40-057 % similar Dimethyl adipate627-93-055 % similar Dimethyl sebacate106-79-653 % similar 1,12-Dimethyl dodecanedioate1731-79-953 % similar Dimethyl pimelate1732-08-753 % similar Dimethyl suberate1732-09-853 % similar Dimethyl azelate1732-10-153 % similar Rhodasolv RPDE NA95481-62-253 % similar

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

Same formula

Tetrahydrofurfuryl acrylate2399-48-6 Ethyl 3-cyclopropyl-3-oxopropanoate24922-02-9 3,4-Epoxycyclohexanecarboxylate methyl ester41088-52-2 Methyl 2-cyclohexanonecarboxylate41302-34-5 1,4-Dioxaspiro[4.5]decan-8-one4746-97-8 Ethyl 2-oxocyclopentanecarboxylate611-10-9 Methyl 4-oxocyclohexanecarboxylate6297-22-9

Elsewhere

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