3,9-Diethyl-6-tridecanol
PubChem CID: 225882
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| Compound Synonyms | 3,9-Diethyl-6-tridecanol, 3,9-diethyltridecan-6-ol, 123-24-0, 6-Tridecanol, 3,9-diethyl-, 3,9-Diethyltridecanol-6, 3,9-Diethyl-6-hydroxytridecane, DTXSID60280164, (3-ETHYLAMYL)(3-ETHYL-N-HEPTYL)CARBINOL, 6-Tridecanol,3,9-diethyl-, NSC15724, 6-Tridecanol,9-diethyl-, SCHEMBL2989513, DTXCID60231318, NSC-15724, AKOS024332206, DB-041717, 685-956-2 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 163.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,9-diethyltridecan-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C17H36O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWDHHLKROQOLMQ-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.92 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.282 |
| Compound Name | 3,9-Diethyl-6-tridecanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.277 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 256.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.016638799999999 |
| Inchi | InChI=1S/C17H36O/c1-5-9-10-16(8-4)12-14-17(18)13-11-15(6-2)7-3/h15-18H,5-14H2,1-4H3 |
| Smiles | CCCCC(CC)CCC(CCC(CC)CC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients