Isobornyl isovalerate
PubChem CID: 60968
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| Compound Synonyms | Isobornyl isovalerate, BORNYL ISOVALERATE, 76-50-6, 7779-73-9, Bornyval, (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate, Isobornyl 3-methylbutanoate, 3-methylbutanoic acid (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) ester, 59672-05-8, SCHEMBL309489, DTXSID80873577, (-)-Bornyl isovalerate, >=97%, NS00012670, NS00113993, NS00113994, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-methylbutanoate #, 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate, 276885-74-6 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPYYVGIJHREDBO-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Isobornyl isovalerate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.556700199999999 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3 |
| Smiles | CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all