Methyl myrtenate
PubChem CID: 6429099
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| Compound Synonyms | methyl myrtenate, Myrtenic acid methyl ester, HOC6PI359B, Methyl myrtenate, (+/-)-, 30649-97-9, UNII-HOC6PI359B, 2-Norpinene-2-carboxylic acid, 6,6-dimethyl-, methyl ester, Methyl 6,6-dimethylbicyclo(3.1.1)hept-3-ene-4-carboxylate, DTXSID30423900, Bicyclo(3.1.1)hept-2-ene-2-carboxylic acid, 6,6-dimethyl-, methyl ester, Methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate, Bicyclo[3.1.1]hept-2-ene-2-carboxylic acid, 6,6-dimethyl-, methyl ester, Methyl 6,6-dimethylbicyclo(3.1.1)hept-2-ene-2-carboxylate, (+/-)-methyl myrtenate, DTXCID00374738, Q27896677 |
|---|---|
| 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 | COC=O)C=CCCCC6C4C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Inchi Key | HBIHNNBZGOVTTR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | methyl myrtenate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(=O)OC |
| Compound Name | Methyl myrtenate |
| Exact Mass | 180.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H16O2/c1-11(2)7-4-5-8(9(11)6-7)10(12)13-3/h5,7,9H,4,6H2,1-3H3 |
| Smiles | CC1(C2CC=C(C1C2)C(=O)OC)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 Agrimonia Pilosa (Plant) Rel Props:Reference:https://doi.org/10.7598/cst2018.1513 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 3. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 5. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644108