3,7,11-trimethyl-(2Z,6E)-2,6,10-dodecatrienoic acid
PubChem CID: 15559241
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| Compound Synonyms | (z,e)-farnesoic acid, cis,trans-Farnesoic acid, CHEMBL170240, SCHEMBL9366045, 3,7,11-trimethyl-(2Z,6E)-2,6,10-dodecatrienoic acid |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WJHFZYAELPOJIV-UBWQMIQVSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.865 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.443 |
| Compound Name | 3,7,11-trimethyl-(2Z,6E)-2,6,10-dodecatrienoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9619009999999997 |
| Inchi | InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/b13-9+,14-11- |
| Smiles | CC(=CCC/C(=C/CC/C(=C\C(=O)O)/C)/C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plagiogyria Dunnii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all