2,4-Dimethyl-3-pentanol
PubChem CID: 11752
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| Compound Synonyms | 2,4-DIMETHYL-3-PENTANOL, 600-36-2, 2,4-Dimethylpentan-3-ol, Diisopropylcarbinol, Diisopropylmethanol, 3-Pentanol, 2,4-dimethyl-, 2,4-Dimethyl-3-hydroxypentane, NSC 8696, EINECS 209-993-7, UNII-N54K81P01F, N54K81P01F, NSC-8696, DIISOPROPYLMETHYL ALCOHOL, DTXSID9022075, 2,4-DIMETHYL-3-PENTYL ALCOHOL, Di-iso-propylcarbinol, NSC8696, 2,4Dimethylpentan3ol, 3Pentanol, 2,4dimethyl, 2,4Dimethyl3hydroxypentane, 2.4-Dimethyl-3-pentanol, 2,4-dimethyl-pentan-3-ol, SCHEMBL21031, DTXCID302075, QSPL 066, CHEMBL2260956, US9688669, Example 28, BDBM174161, 2,4-Dimethyl-3-pentanol, 99%, MFCD00008921, AKOS009158651, LS-13377, CS-0224337, D2387, NS00034288, EN300-118967, F71272, A832583, Q27284566 |
|---|---|
| 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 | OCCC)C))CC)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.4 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dimethylpentan-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAYAKMPRFGNNFW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.172 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.93 |
| Synonyms | 2,4-dimethyl-3-pentanol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 2,4-Dimethyl-3-pentanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 116.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8585648 |
| Inchi | InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3 |
| Smiles | CC(C)C(C(C)C)O |
| 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 Alternanthera Sessilis (Plant) Rel Props:Reference:https://doi.org/10.7324/japs.2016.601222 - 2. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all