Isobornyl 2-methylbutyrate
PubChem CID: 22082179
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| Compound Synonyms | Bornyl 2-methylbutyrate, Isobornyl 2-methylbutyrate, 94200-10-9, EINECS 303-487-0, (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate, 1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL 2-METHYLBUTANOATE, 1,7,7-trimethylbicyclo(2.2.1)heptan-2-yl 2-methylbutanoate, (1,7,7-trimethyl-2-bicyclo(2.2.1)heptanyl) 2-methylbutanoate, Bornyl 2-methylbutanoate, isobornyl-2-methylbutanoate, Isobornyl 2-methyl butyrate, SCHEMBL786210, DTXSID70869207, AKOS019032841, NS00120661, Q67879740, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-methylbutanoate |
|---|---|
| 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 | CCCC=O)OCCCCC5C)CC5)))C)C)))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC1C2 |
| Inchi Key | CEVCMCWHMHJEQS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-methylbutanoate, Bornyl 2-methylbutyrate, Isobornyl 2-methyl butyrate, Isobornyl 2-methylbutyric acid, 1,7,7-trimethylbicyclo[2.2.1]Hept-2-yl 3-methylbutanoate, 1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 2-methylbutanoic acid, isobornyl-2-methyl butyrate, isobornyl-2-methylbutanoate, isobornyl2-methylbutyrate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isobornyl 2-methylbutyrate |
| Kingdom | Organic compounds |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3 |
| Smiles | CCC(C)C(=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 Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701189 - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643345 - 3. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1651 - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1383859