Methyl 3,7,11-trimethyldodeca-2,6,9,11-tetraenoate
PubChem CID: 163034645
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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 | 371.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,7,11-trimethyldodeca-2,6,9,11-tetraenoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C16H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIUAVLQXCZTUGX-UHFFFAOYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -4.329 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.938 |
| Compound Name | Methyl 3,7,11-trimethyldodeca-2,6,9,11-tetraenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.247569199999999 |
| Inchi | InChI=1S/C16H24O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h6,8,10,12H,1,7,9,11H2,2-5H3 |
| Smiles | CC(=C)C=CCC(=CCCC(=CC(=O)OC)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients