2-Heptylcyclopentanone
PubChem CID: 8710
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| Compound Synonyms | 2-HEPTYLCYCLOPENTANONE, 137-03-1, 2-n-Heptylcyclopentanone, 2-Heptylcyclopentan-1-one, Cyclopentanone, 2-heptyl-, Alismone, Cyclopentanone, 2-n-heptyl-, alpha-Heptyl cyclopentanone, alpha-Heptylcyclopentanone, 2-n-Heptyl cyclopentanone, NSC 78468, 2-(n-Heptyl)cyclopentanone, EINECS 205-273-1, BRN 2043445, FLEURAMONE, FRUTALONE, DTXSID8044547, 4984B2X8AH, NSC-78468, 71607-27-7, DTXCID6024547, 4-07-00-00104 (Beilstein Handbook Reference), (+/-)-2-HEPTYLCYCLOPENTANONE, 2-HEPTYLCYCLOPENTANONE, (+/-)-, Heptylcyclopentan-1-one, UNII-4984B2X8AH, EINECS 275-671-8, MFCD00019315, 2-heptyl-cyclopentanone, WLN: AL5VTJ B7, .alpha.-Heptylcyclopentanone, WLN: L5VTJ B7, .alpha.-Heptyl cyclopentanone, SCHEMBL115579, CHEMBL3185887, NSC78468, Tox21_301923, BBL027851, STL352088, 2-HEPTYLCYCLOPENTANONE [INCI], AKOS009157543, NCGC00255823-01, CAS-137-03-1, VS-08602, DB-042372, H0569, NS00012522, D90905, Q27259247, 205-273-1 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-heptylcyclopentan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C12H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJXHBTZLHITWFX-UHFFFAOYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.349 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.261 |
| Compound Name | 2-Heptylcyclopentanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1132033999999997 |
| Inchi | InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3 |
| Smiles | CCCCCCCC1CCCC1=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all