Acetic acid
PubChem CID: 53472047
Connections displayed (default: 10).
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| Compound Synonyms | AKOS015837978 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | NBZPPVUQGVQGBF-UHFFFAOYSA-N |
| Fcsp3 | 0.96875 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 34.0 |
| 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 |
| Monoisotopic Mass | 470.412 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 470.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 2.0 |
| 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 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| 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 |
| Molecular Formula | C32H54O2 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Codium Fragile (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients