1-Heptanol, 2,4-diethyl-
PubChem CID: 549992
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| Compound Synonyms | 2,4-Diethylheptan-1-ol, 80192-55-8, 1-Heptanol, 2,4-diethyl-, EINECS 279-417-7, 2,4-Di-ethylheptanol, 2,4-Diethyl-1-heptanol #, SCHEMBL9172052, MPSSVYBWYAOYHH-UHFFFAOYSA-, 2,4-Diethyl-1-heptanol, 95%, DTXSID401001095, SB84957, NS00060690, InChI=1/C11H24O/c1-4-7-10(5-2)8-11(6-3)9-12/h10-12H,4-9H2,1-3H3 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-diethylheptan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C11H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPSSVYBWYAOYHH-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.157 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.779 |
| Compound Name | 1-Heptanol, 2,4-diethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 172.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 172.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9726343999999996 |
| Inchi | InChI=1S/C11H24O/c1-4-7-10(5-2)8-11(6-3)9-12/h10-12H,4-9H2,1-3H3 |
| Smiles | CCCC(CC)CC(CC)CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients