methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate
PubChem CID: 137656015
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| Compound Synonyms | CHEMBL4091940 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C16H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZREQRFZRNQOTPB-KGAIVQQDSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.564 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.356 |
| Compound Name | methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7599629999999995 |
| Inchi | InChI=1S/C16H24O3/c1-12-6-5-7-13(15(18)19-4)8-10-16(2,3)11-9-14(12)17/h8-9,11-12H,5-7,10H2,1-4H3/b11-9+,13-8- |
| Smiles | CC1CCC/C(=C/CC(/C=C/C1=O)(C)C)/C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients