Cas no 100980-74-3 (4-{[(Octyloxy)carbonyl]oxy}benzoic acid)

4-{[(Octyloxy)carbonyl]oxy}benzoic acid structure
100980-74-3 structure
Product Name:4-{[(Octyloxy)carbonyl]oxy}benzoic acid
CAS No:100980-74-3
MF:C16H22O5
MW:294.342885494232
CID:2623038
PubChem ID:13828008
Update Time:2025-04-21

4-{[(Octyloxy)carbonyl]oxy}benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 4-{[(OCTYLOXY)CARBONYL]OXY}BENZOIC ACID
    • SCHEMBL9816903
    • 100980-74-3
    • Benzoic acid, 4-[[(octyloxy)carbonyl]oxy]-
    • DTXSID90550640
    • 4-{[(Octyloxy)carbonyl]oxy}benzoic acid
    • Inchi： 1S/C16H22O5/c1-2-3-4-5-6-7-12-20-16(19)21-14-10-8-13(9-11-14)15(17)18/h8-11H,2-7,12H2,1H3,(H,17,18)
    • InChI Key： POKXFVOZMZUBQN-UHFFFAOYSA-N
    • SMILES： O(C(=O)OC1C=CC(C(=O)O)=CC=1)CCCCCCCC

Computed Properties

  • Exact Mass: 294.146724g/mol
  • Monoisotopic Mass: 294.146724g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 11
  • Complexity: 308
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 294.34g/mol
  • XLogP3: 5.5
  • Topological Polar Surface Area: 72.8?2

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