3-Methylcyclotridecan-1-one
PubChem CID: 3017257
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| Compound Synonyms | 3-Methylcyclotridecan-1-one, 61415-11-0, EINECS 262-772-7, Cyclotridecanone,3-methyl-, methyl cyclotridecanone, SCHEMBL14118250, DTXSID40976972, CHEBI:229009, CVMWCRDXSQGRSJ-UHFFFAOYSA-N, DB-304809, NS00012875 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylcyclotridecan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C14H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVMWCRDXSQGRSJ-UHFFFAOYSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.178 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.998 |
| Compound Name | 3-Methylcyclotridecan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 210.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.395038199999999 |
| Inchi | InChI=1S/C14H26O/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)12-13/h13H,2-12H2,1H3 |
| Smiles | CC1CCCCCCCCCCC(=O)C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients