methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate
PubChem CID: 11043181
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C16H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YYMPTLYVILCRSD-ODRPYRSTSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.038 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.446 |
| Compound Name | methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 250.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0485684 |
| Inchi | InChI=1S/C16H26O2/c1-12(11-15(17)18-5)9-10-16(4)13(2)7-6-8-14(16)3/h7,11,14H,6,8-10H2,1-5H3/b12-11+/t14-,16-/m1/s1 |
| Smiles | C[C@@H]1CCC=C([C@@]1(C)CC/C(=C/C(=O)OC)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Parvifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Syzygium Jambos (Plant) Rel Props:Source_db:cmaup_ingredients