2-Isopropyl-5-methylhexan-1-ol
PubChem CID: 96291
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| Compound Synonyms | Tetrahydrolavandulol, 2051-33-4, 2-Isopropyl-5-methylhexan-1-ol, 1-Hexanol, 5-methyl-2-(1-methylethyl)-, 5-methyl-2-propan-2-ylhexan-1-ol, EINECS 218-119-3, 2-Isopropyl-5-methylhexanol, NSC 65622, 5-methyl-2-(propan-2-yl)hexan-1-ol, 5-methyl-2-(1-methylethyl)-hexan-1-ol, 2-Isopropyl-5-methyl-1-hexanol, NSC65622, MFCD00067466, NCIOpen2_000231, SCHEMBL671825, DTXSID60870928, 2-Isopropyl-5-methyl-1-hexanol #, NSC-65622, AKOS009159533, SB85077, BS-49382, NS00046501, E84750, 218-119-3 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.9 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-2-propan-2-ylhexan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C10H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFIQHFBITUEIBP-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.059 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.759 |
| Compound Name | 2-Isopropyl-5-methylhexan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 158.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 158.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.608167 |
| Inchi | InChI=1S/C10H22O/c1-8(2)5-6-10(7-11)9(3)4/h8-11H,5-7H2,1-4H3 |
| Smiles | CC(C)CCC(CO)C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients