This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Acetic acid

PubChem CID: 53472047

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms AKOS015837978
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 817.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name acetic acid, 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
Nih Violation False
Prediction Hob 1.0
Is Pains False
Molecular Formula C32H54O2
Prediction Swissadme 0.0
Inchi Key NBZPPVUQGVQGBF-UHFFFAOYSA-N
Fcsp3 0.96875
Rotatable Bond Count 2.0
Compound Name Acetic acid, 2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
Prediction Hob Swissadme 0.0
Exact Mass 470.412
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 470.412
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 470.8
Covalent Unit Count 2.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -9.216648400000002
Inchi InChI=1S/C30H50.C2H4O2/c1-24(2)19-10-13-27(7,22(24)16-19)29(9)15-12-21-18-30(29,26(21,5)6)28(8)14-11-20-17-23(28)25(20,3)4, 1-2(3)4/h19-23H,10-18H2,1-9H3, 1H3,(H,3,4)
Smiles CC(=O)O.CC1(C2CCC(C1C2)(C)C3(CCC4CC3(C4(C)C)C5(CCC6CC5C6(C)C)C)C)C
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Codium Fragile (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home