4,8,12,16-Tetramethylheptadecan-4-olide
PubChem CID: 567149
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4,8,12,16-Tetramethylheptadecan-4-olide, 96168-15-9, DTXSID90340760, SCHEMBL22773017, DTXCID10291841, 200272-61-3, NS00076608, 5-Methyl-5-(4,8,12-trimethyltridecyl)dihydrofuran-2(3H)-one, 5-Methyl-5-(4,8,12-trimethyltridecyl)dihydro-2(3H)-furanone # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Prenyl quinone meroterpenoids |
| Deep Smiles | CCCCCCC)CCC=O)O5))))))))CCCCCCCCC)C)))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H40O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGWNRNDWDZHUNP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9523809523809524 |
| Rotatable Bond Count | 12.0 |
| Synonyms | 4,8,12,16-tetramethyl-heptadecan-4-olide, 4,8,12,16-tetramethylheptadecan-4-olide |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 4,8,12,16-Tetramethylheptadecan-4-olide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 324.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.0120038000000005 |
| Inchi | InChI=1S/C21H40O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-15-21(5)16-14-20(22)23-21/h17-19H,6-16H2,1-5H3 |
| Smiles | CC(C)CCCC(C)CCCC(C)CCCC1(CCC(=O)O1)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700758 - 5. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800