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Home> Hot Product Listed 3   > 3-Butynoic acid, 2-(1,1-dimethylethyl)-2-hydroxy-4-phenyl-, ethyl ester
26535-46-6 structure

3-Butynoic acid, 2-(1,1-dimethylethyl)-2-hydroxy-4-phenyl-, ethyl ester

Iupac Name:sodium;1-(dodecanoylamino)propan-2-yl sulfate
CAS No.:26535-46-6
Molecular Weight:359.457
Molecular Formula:C4H8O (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C15H31NO5S.Na/c1-3-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)21-22(18,19)20;/h14H,3-13H2,1-2H3,(H,16,17)(H,18,19,20);/q;+1/p-1
InChkey
CRTGBEOVBYOSCK-UHFFFAOYSA-M
Canonical Smiles
CCCCCCCCCCCC(=O)NCC(C)OS(=O)(=O)[O-].[Na+]
Computational chemical data
  • Molecular Weight:359.457g/mol
  • Molecular Formula:C4H8O
  • Compound Is Canonicalized:True
  • Exact Mass:359.174
  • Monoisotopic Mass:359.174
  • Complexity:384
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:104A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceByOCBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACBThgAYCAALAAAAI AAEQEDAAAAAAAAAAAIEIAAACABIAgAAEAAAAFgCQAAEYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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