Cas no 74446-95-0 (Benzoic acid, 4-(4-pentylbicyclo[2.2.2]oct-1-yl)-)

Benzoic acid, 4-(4-pentylbicyclo[2.2.2]oct-1-yl)- structure
74446-95-0 structure
Product Name:Benzoic acid, 4-(4-pentylbicyclo[2.2.2]oct-1-yl)-
CAS No:74446-95-0
MF:C20H28O2
MW:300.435126304626
CID:541016
PubChem ID:12947944
Update Time:2025-04-19

Benzoic acid, 4-(4-pentylbicyclo[2.2.2]oct-1-yl)- Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 4-(4-pentylbicyclo[2.2.2]oct-1-yl)-
    • 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzoic acid
    • 4-(4-pentyl-1-bicyclo(2,2,2)-octyl)-benzoic acid
    • 74446-95-0
    • SCHEMBL10950481
    • IYYPLGPGOPCXBC-UHFFFAOYSA-N
    • DTXSID00513660
    • 4-(4-Pentylbicyclo[2.2.2]octan-1-yl)benzoic acid
    • Inchi： 1S/C20H28O2/c1-2-3-4-9-19-10-13-20(14-11-19,15-12-19)17-7-5-16(6-8-17)18(21)22/h5-8H,2-4,9-15H2,1H3,(H,21,22)
    • InChI Key： IYYPLGPGOPCXBC-UHFFFAOYSA-N
    • SMILES： OC(C1C=CC(=CC=1)C12CCC(CCCCC)(CC1)CC2)=O

Computed Properties

  • Exact Mass: 300.20904
  • Monoisotopic Mass: 300.208930132g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 22
  • Rotatable Bond Count: 6
  • Complexity: 368
  • 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
  • XLogP3: 7.1
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • PSA: 37.3

Benzoic acid, 4-(4-pentylbicyclo[2.2.2]oct-1-yl)- Related Literature

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