(S)-3-Ethyl-4-methylpentanol
PubChem CID: 59911029
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| Compound Synonyms | (S)-3-Ethyl-4-methylpentanol, 100431-87-6, SCHEMBL26436662, 3-Ethyl-4-methyl-1-pentanol #, RWIFVESHBHTZEM-QMMMGPOBSA-N, (S)-3-Ethyl-4-methylpentan-1-ol, 1-Pentanol, 3-ethyl-4-methyl-, (3S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCC[C@@H]CC)C))CC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 59.6 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-ethyl-4-methylpentan-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWIFVESHBHTZEM-QMMMGPOBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.678 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.75 |
| Synonyms | 3-ethyl-4-methylpentanol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (S)-3-Ethyl-4-methylpentanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 130.229 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0025322 |
| Inchi | InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1 |
| Smiles | CC[C@@H](CCO)C(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Stauntoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 6. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700101 - 8. Outgoing r'ship
FOUND_INto/from Vincetoxicum Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:npass_chem_all