(2S)-2-[4-(2-Methylpropyl)phenyl]propanoate | SBID = 1802 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -1.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 2.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C13H17O2-
M / g/mol: 205.27
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, anion, typical guest, charged
  • Name: (2S)-2-[4-(2-Methylpropyl)phenyl]propanoate
  • Preferred Abbreviation: (2S)-2-[4-(2-Methylpropyl)phenyl]propanoate
  • IUPAC Name:
  • CAS:
  • CID: -728
  • InChiKey: HEFNNWSXXWATRW-UHFFFAOYSA-M
  • InChi: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1
  • CanoSmiles: CC(Cc1ccc(cc1)[C@@H](C(=O)[O-])C)C
  • IsoSmiles: [O-]C([C@@H](C)C1=CC=C(CC(C)C)C=C1)=O