Borneol propionate
PubChem CID: 89306
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| Compound Synonyms | Isobornyl propionate, 20279-25-8, Borneol, propionate, 2-Bornyl propionate, Borneol propionate, BORNYL PROPIONATE, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl propionate, (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) propanoate, EINECS 243-673-8, EINECS 278-946-0, NSC 55398, 78548-53-5, AI3-24351, DTXSID70859764, endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl propionate, Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, propanoate, Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, propanoate, iso-Bornyl n-propionate, 1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl propionate, FEMA 2163, Endo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl propionate, Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, 2-propanoate, Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, propanoate, endo-, so-Bornyl n-propionate, Isoborneol, propionate (8CI), Bornylpropionat, Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-propanoate, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl propionate #, Borneol, propionate (8CI), Exo-1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl propanoate, 1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL PROPANOATE, SCHEMBL309700, DTXCID90209808, CHEBI:174071, NSC55398, NSC67993, NSC-55398, DB-215843, NS00012672, NS00114039, Q67879743, (1,7,7-Trimethyl-6-bicyclo[2.2.1]heptanyl)propanoate, 1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl propionate, Bicyclo[2.2.1]heptan-2-ol,7,7-trimethyl-, propanoate, Bicyclo[2.2.1]heptan-2-ol,7,7-trimethyl-, propanoate, exo-, propionic acid 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester, 243-673-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | CCC=O)OCCCCC5C)CC5)))C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring agent |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) propanoate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC1C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAFMZORPAAGQFV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.303 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.697 |
| Synonyms | 1-aminocyclohexanecarboxylic Acid, 1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl propanoate, exo-, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl propionate, 2-Bornyl propionate, exo-, 2-Camphanyl propionate, exo-, exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl propionate, Exo-1,7,7-trimethylbicyclo(2.2.1)heptan-2-yl propanoate, Exo-2-bornyl propionate, Exo-2-camphanyl propionate, FEMA 2163, Iso-bornyl n-propionate, Isoborneol, propionate, Isoborneol, propionate (8CI), Isobornyl propanoate, Isobornyl propionate, So-bornyl n-propionate, Isobornyl propionic acid, 1,7,7-trimethylbicyclo[2.2.1]Hept-2-yl propionate, 1-Aminocyclohexanecarboxylic acid, exo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl propionate, exo-1,7,7-trimethylbicyclo(2.2.1)Heptan-2-yl propanoate, exo-2-Bornyl propionate, exo-2-Camphanyl propionate, iso-Bornyl N-propionate, Isoborneol, propionate (8ci), so-Bornyl N-propionate, 1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl propanoic acid, bornyl propionate, isobornyl propionate |
| Substituent Name | Bicyclic monoterpenoid, Bornane monoterpenoid, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homopolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Borneol propionate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.9510653999999996 |
| Inchi | InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3 |
| Smiles | CCC(=O)OC1CC2CCC1(C2(C)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813249 - 2. Outgoing r'ship
FOUND_INto/from Centranthus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699136 - 6. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698506 - 7. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643811 - 8. Outgoing r'ship
FOUND_INto/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643811 - 9. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539 - 10. Outgoing r'ship
FOUND_INto/from Xanthium Orientale (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3084