1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, formate, (3S)-
PubChem CID: 6436889
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1112-99-8, (S)-3,7,11-Trimethyldodeca-1,6,10-trien-3-yl formate, 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, formate, (3S)-, 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-formate, (3S)-, GJPVEZJRYIBIOD-RBFDBLARSA-N, EINECS 214-196-2, [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] formate, DB-248394 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] formate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C16H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJPVEZJRYIBIOD-RBFDBLARSA-N |
| Fcsp3 | 0.5625 |
| Logs | -4.864 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.14 |
| Compound Name | 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, formate, (3S)- |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.055468399999999 |
| Inchi | InChI=1S/C16H26O2/c1-6-16(5,18-13-17)12-8-11-15(4)10-7-9-14(2)3/h6,9,11,13H,1,7-8,10,12H2,2-5H3/b15-11+/t16-/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC[C@@](C)(C=C)OC=O)/C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients