Methylcitronellal
PubChem CID: 129636358
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| Compound Synonyms | Methylcitronellal |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | O=CCCCC/C=CCC))/C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3,7-dimethylnon-6-enal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O |
| Inchi Key | JFFUZMNCDKUJSH-POHAHGRESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | methyl-citronellal |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC=O |
| Compound Name | Methylcitronellal |
| Exact Mass | 168.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 168.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,9,11H,4-5,7-8H2,1-3H3/b10-6- |
| Smiles | CC/C(=C\CCC(C)CC=O)/C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1176606