2,4-Pentanediol, 2,4-dimethyl-
PubChem CID: 141153
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| Compound Synonyms | 2,4-Dimethyl-2,4-pentanediol, 24892-49-7, 2,4-Dimethylpentane-2,4-diol, 2,4-Pentanediol, 2,4-dimethyl-, MFCD00012306, SCHEMBL38006, DBTGFWMBFZBBEF-UHFFFAOYSA-, DTXSID50179598, AKOS015912515, 2,4-Dimethyl-2,4-pentanediol, 99%, AS-60388, SY051863, DB-046568, CS-0204322, D1946, T70643, Q27462060, InChI=1/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3, KP1 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 83.1 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dimethylpentane-2,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C7H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBTGFWMBFZBBEF-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.336 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.689 |
| Compound Name | 2,4-Pentanediol, 2,4-dimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 132.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 132.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8111586000000001 |
| Inchi | InChI=1S/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3 |
| Smiles | CC(C)(CC(C)(C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lygodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients