2-Heptanol, (+)-
PubChem CID: 2724897
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| Compound Synonyms | (S)-(+)-2-Heptanol, 6033-23-4, (2S)-heptan-2-ol, (S)-Heptan-2-ol, 2-Heptanol, (S)-, 2-Heptanol, (+)-, d-2-Heptanol, 2-Heptanol, (2S)-, (+)-2-heptanol, 7XQ9F7KYPW, Heptan-2S-ol, D-2-HYDROXYHEPTANE, D-AMYLMETHYLCARBINOL, (2S)-2-heptanol, 2-HEPTANOL (2S)-FORM [MI], (s)-2-heptanol, UNII-7XQ9F7KYPW, 2-Heptanol #, (s)-2-hydroxyheptane, (S)-(+)-Heptanol, (S)-(+)-2-Hydroxyheptane, SCHEMBL1876506, 2-HEPTANOL (2S)-FORM, BDBM36163, CHEBI:87378, (S)-(+)-2-Heptanol, 98%, LMFA05000478, MFCD00065003, AS-87543, CS-0179417, D97162, EN300-1855405, Q27159571, 624-220-7 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 43.7 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-heptan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C7H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CETWDUZRCINIHU-ZETCQYMHSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.516 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.417 |
| Compound Name | 2-Heptanol, (+)- |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7517648 |
| Inchi | InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1 |
| Smiles | CCCCC[C@H](C)O |
| 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 - 3. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients