13-Tetradecanolide
PubChem CID: 543405
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 13-tetradecanolide, Oxacyclotetradecan-2-one, 14-methyl-, (R)-14-Methyloxacyclotetradecan-2-one, 14-Methyloxacyclotetradecan-2-one, 14-methyl-oxacyclotetradecan-2-one, SCHEMBL3090419, CHEBI:179328, FGDBANZBXSVCEG-UHFFFAOYSA-N, 14-Methyloxacyclotetradecan-2-one #, LMFA07040050, Q67866061 |
|---|---|
| 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 | CC1CCCCCCCCCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCCCCCCCCCCC=O)O%14 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCCCCCCCCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 14-methyl-oxacyclotetradecan-2-one |
| Class | Macrolides and analogues |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.1 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H26O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCCCO1 |
| Inchi Key | FGDBANZBXSVCEG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | tetradecan13olide |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 13-Tetradecanolide |
| Kingdom | Organic compounds |
| Exact Mass | 226.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h13H,2-12H2,1H3 |
| Smiles | CC1CCCCCCCCCCCC(=O)O1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Macrolides and analogues |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Santolina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1362998