Cyclopropanemethanol, 2,2-dimethyl-3-(2-methylpropenyl)-, acetate, trans-
PubChem CID: 91710959
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| Compound Synonyms | OTWVMTYIYNDIOQ-GHMZBOCLSA-N, Cyclopropanemethanol, 2,2-dimethyl-3-(2-methylpropenyl)-, acetate, trans-, ((1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl)methyl acetate, Cyclopropanemethanol, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, 1-acetate, (1R,3R)-rel-, Cyclopropanemethanol, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, acetate, trans- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTWVMTYIYNDIOQ-GHMZBOCLSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Cyclopropanemethanol, 2,2-dimethyl-3-(2-methylpropenyl)-, acetate, trans- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7396979999999997 |
| Inchi | InChI=1S/C12H20O2/c1-8(2)6-10-11(12(10,4)5)7-14-9(3)13/h6,10-11H,7H2,1-5H3/t10-,11-/m1/s1 |
| Smiles | CC(=C[C@@H]1[C@H](C1(C)C)COC(=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients