2,3-Pentanediol
PubChem CID: 123505
Connections displayed (default: 10).
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| Compound Synonyms | Pentane-2,3-diol, 42027-23-6, 2,3-Pentanediol, EINECS 255-632-1, MFCD00474530, SCHEMBL37839, DTXSID20871390, AKOS022504354, AS-56713, SY047542, CS-0243433, NS00056619, D93064, EN300-263649, Z1251352132 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 45.3 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentane-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C5H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLMFDCKSFJWJTP-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.69 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.052 |
| Compound Name | 2,3-Pentanediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 104.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 104.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 104.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5112237999999999 |
| Inchi | InChI=1S/C5H12O2/c1-3-5(7)4(2)6/h4-7H,3H2,1-2H3 |
| Smiles | CCC(C(C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients