Myrtenyl-2-methylbutyrate
PubChem CID: 90424408
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| Compound Synonyms | Myrtenyl-2-methylbutyrate, DTXSID401020144, 138530-44-6, (6,6-dimethyl-2-bicyclo(3.1.1)hept-2-enyl)methyl 2-methylbutanoate, (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 2-methylbutanoate, Myrtenyl 2-methyl butyrate, SCHEMBL16057055, NMVOOLZURJHGKQ-UHFFFAOYSA-N, DTXCID001477987, NS00123807, (6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl 2-methylbutanoate, Butanoic acid, 2-methyl-, (6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl este |
|---|---|
| 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 |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl 2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Inchi Key | NMVOOLZURJHGKQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | myrtenyl 2-methyl butyrate |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Myrtenyl-2-methylbutyrate |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-5-10(2)14(16)17-9-11-6-7-12-8-13(11)15(12,3)4/h6,10,12-13H,5,7-9H2,1-4H3 |
| Smiles | CCC(C)C(=O)OCC1=CCC2CC1C2(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700988