1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate
PubChem CID: 110801
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| Compound Synonyms | BORNYL VALERATE, 20279-31-6, Bornyl ester of n-pentanoic acid, Bornyl valerianate, 7549-41-9, bornylvalerianat, Borneol valerate, EINECS 228-233-5, Endo-2-Camphanyl valerate, endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl valerate, 1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL PENTANOATE, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate, SCHEMBL1171684, 2-Bornyl esterendo-Valeric acid, CHEMBL2253147, exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl valerate, Pentanoic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-, FEMA 2164, DTXSID70864090, NSC167386, AKOS017341543, NSC 167386, NSC-167386, alpha -terpinyl ester of N-pentanoic acid, .alpha.-Terpinyl ester of n-pentanoic acid, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate #, Endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl pentanoate |
|---|---|
| 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 | CCCCC=O)OCCCCC5C)CC5)))C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring agent |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| 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) pentanoate |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILUAVCBOWYHFAI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 5.0 |
| Synonyms | &alpha, -terpinyl ester of n-pentanoic acid, 1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl pentanoate, endo-, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate, 2-Bornyl esterendo-valeric acid, 2-Bornyl valerate, 2-Camphanyl valerate, endo-, alpha -Terpinyl ester OF N-pentanoic acid, Bornyl ester of n-pentanoic acid, Bornyl pentanoate, Bornyl valerate, Bornyl valerianate, Endo-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl pentanoate, endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl valerate, Endo-2-camphanyl valerate, FEMA 2164, Valeric acid, 2-bornyl ester, endo-, Bornyl valeric acid, 1,7,7-trimethylbicyclo[2.2.1]Hept-2-yl pentanoate, Bornyl ester OF N-pentanoic acid, endo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl pentanoate, endo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl valerate, endo-2-Camphanyl valerate, 1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl pentanoic acid, bornyl pentanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl pentanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| 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 | -4.560000199999999 |
| Inchi | InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3 |
| Smiles | CCCCC(=O)OC1CC2CCC1(C2(C)C)C |
| 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 Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643779