Myrtenyl isovalerate
PubChem CID: 5319992
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Myrtenyl isovalerate, (-)-Myrtenyl isovalerate, DTXSID101020145, 33900-84-4, (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate, (6,6-dimethyl-2-bicyclo(3.1.1)hept-2-enyl)methyl 3-methylbutanoate, (6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl 3-methylbutanoate, {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl 3-methylbutanoate, SCHEMBL19919382, CHEBI:173710, TVGPYTOYKLZBPA-UHFFFAOYSA-N, DTXCID401477989, 2-Pinen-10-ol, isovalerate (8CI), NS00125512, Q67880012, Butanoic acid, 3-methyl-, (6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl ester |
|---|---|
| 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 | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CCCC=O)OCC=CCCCC6C4C)C))))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from oil of Valeriana officinalis (valerian). (-)-Myrtenyl isovalerate is found in tea, fats and oils, and herbs and spices. |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVGPYTOYKLZBPA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 5.0 |
| Synonyms | (-)-Myrtenyl isovalerate, (-)-Myrtenyl isovaleric acid, {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl 3-methylbutanoic acid, myrtenyl isovalerate |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Myrtenyl isovalerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.163200999999999 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)7-14(16)17-9-11-5-6-12-8-13(11)15(12,3)4/h5,10,12-13H,6-9H2,1-4H3 |
| Smiles | CC(C)CC(=O)OCC1=CCC2CC1C2(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 Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246 - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all