2,5-Dimethyl-3,4-hexanediol
PubChem CID: 552199
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| Compound Synonyms | 2,5-Dimethyl-3,4-hexanediol, 22607-11-0, DTXSID50338966, 2,5-dimethylhexane-3,4-diol, diisopropylglycol, SCHEMBL106930, DTXCID80290048, UEGKGPFVYRPVCC-UHFFFAOYSA-N, meso-2,5-Dimethyl-3,4-hexanediol, 2,5-Dimethyl-3,4-hexanediol, meso, NS00096323 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCCC)C))O))CC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 77.3 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethylhexane-3,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O2 |
| Inchi Key | UEGKGPFVYRPVCC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | meso-2,5-dimethyl-3,4-hexanediol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 2,5-Dimethyl-3,4-hexanediol |
| Exact Mass | 146.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 146.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H18O2/c1-5(2)7(9)8(10)6(3)4/h5-10H,1-4H3 |
| Smiles | CC(C)C(C(C(C)C)O)O |
| 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