(-)-Myrtenyl acetate
PubChem CID: 12635160
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| Compound Synonyms | (-)-Myrtenyl acetate, Myrtenyl acetate, (-)-, 36203-31-3, UNII-8W7GD2GF45, 8W7GD2GF45, EINECS 252-909-9, (-)-O-ACETYLMYRTENOL, DTXSID001017397, [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate, Myrtenyl acetate, Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1theta)-, BICYCLO(3.1.1)HEPT-2-ENE-2-METHANOL, 6,6-DIMETHYL-, 2-ACETATE, (1R,5S)-, BICYCLO(3.1.1)HEPT-2-ENE-2-METHANOL, 6,6-DIMETHYL-, ACETATE, (1R)-, BICYCLO(3.1.1)HEPT-2-ENE-2-METHANOL, 6,6-DIMETHYL-, ACETATE, (1R,5S)-, (6,6-dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetic acid, {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetic acid, ((1R,5S)-6,6-dimethyl-2-bicyclo(3.1.1)hept-2-enyl)methyl acetate, (-)-Myrtenyl acetic acid, (A+-)-myrtenyl acetic acid, SCHEMBL12032197, BKATZVAUANSCKN-QWRGUYRKSA-N, DTXCID601475608, (1R)-(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate, Q27271112, 252-909-9 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 289.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C12H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BKATZVAUANSCKN-QWRGUYRKSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.609 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.614 |
| Compound Name | (-)-Myrtenyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2341988 |
| Inchi | InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3/t10-,11-/m0/s1 |
| Smiles | CC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients