Oxacycloundecan-2-one
PubChem CID: 9855585
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| Compound Synonyms | Oxacycloundecan-2-one, decanolide, 5579-79-3, 10-decanolactone, SCHEMBL2480285, GHZRKQCHJFHJPX-UHFFFAOYSA-N, DTXSID301314770 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | O=CCCCCCCCCCO%11 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCCCCCCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | oxacycloundecan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCO1 |
| Inchi Key | GHZRKQCHJFHJPX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | decanolide |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Oxacycloundecan-2-one |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O2/c11-10-8-6-4-2-1-3-5-7-9-12-10/h1-9H2 |
| Smiles | C1CCCCC(=O)OCCCC1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699689