[(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
PubChem CID: 100972440
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPCGEFKEAAGXRE-UINNIIOQSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.203 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.997 |
| Compound Name | [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5397907999999996 |
| Inchi | InChI=1S/C18H30O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-18(21)22-13-17(20)12-19/h7,9,11,17,19-20H,5-6,8,10,12-13H2,1-4H3/b15-9+,16-11+/t17-/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC/C(=C/C(=O)OC[C@@H](CO)O)/C)/C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sonchus Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients