11-((3,4,5-tris(dodecyloxy)benzoyl)oxy)undecanoic acid | SBID = 538 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors:
Number of H-Bond Acceptors:
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C54H98O7
M / g/mol: 859.37
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest
  • Name: 11-((3,4,5-tris(dodecyloxy)benzoyl)oxy)undecanoic acid
  • Preferred Abbreviation: 10-Carboxydecyl 3,4,5-tris-dodecyloxybenzoate
  • IUPAC Name: 11-((3,4,5-tris(dodecyloxy)benzoyl)oxy)undecanoic acid
  • CAS:
  • CID: -118
  • InChiKey: PVNNORLWPZZWFZ-UHFFFAOYSA-N
  • InChi: InChI=1S/C54H98O7/c1-4-7-10-13-16-19-23-28-33-38-43-58-50-47-49(54(57)61-46-41-36-31-26-22-27-32-37-42-52(55)56)48-51(59-44-39-34-29-24-20-17-14-11-8-5-2)53(50)60-45-40-35-30-25-21-18-15-12-9-6-3/h47-48H,4-46H2,1-3H3,(H,55,56)
  • CanoSmiles: O=C(OCCCCCCCCCCC(O)=O)C1=CC(OCCCCCCCCCCCC)=C(OCCCCCCCCCCCC)C(OCCCCCCCCCCCC)=C1
  • IsoSmiles: O=C(OCCCCCCCCCCC(O)=O)C1=CC(OCCCCCCCCCCCC)=C(OCCCCCCCCCCCC)C(OCCCCCCCCCCCC)=C1