Decanoyl acetaldehyde
PubChem CID: 122640
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| Compound Synonyms | 3-Oxododecanal, Decanoyl acetaldehyde, Houttuynine, 56505-80-7, Houttuynin, Dodecanal, 3-oxo-, NKP6GP1IRH, BRN 1771322, UNII-NKP6GP1IRH, CHEBI:80815, DTXSID20205050, 4-01-00-03730 (Beilstein Handbook Reference), starbld0047715, CHEMBL443876, SCHEMBL1144900, DTXCID20127541, GCA50580, DB-294466, C16947, Q27149858 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | CCCCCCCCCC=O)CC=O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-oxododecanal |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBDCOUHKEVYWLO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.426 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.824 |
| Synonyms | decanoyl acetaldehyde, houttuynin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=O |
| Compound Name | Decanoyl acetaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| 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 |
| Esol | -2.7530972 |
| Inchi | InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12(14)10-11-13/h11H,2-10H2,1H3 |
| Smiles | CCCCCCCCCC(=O)CC=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all