Xanthorrhizyl acetate
PubChem CID: 73227702
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| Compound Synonyms | xanthorrhizyl acetate, XKMCYLNZRAOBOP-UHFFFAOYSA-N |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCcccccc6)OC=O)C))))C)))))C)))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-methyl-5-(6-methylhept-5-en-2-yl)phenyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H24O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XKMCYLNZRAOBOP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | c17h24o2 (xanthorrhizyl acetate) |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cOC(C)=O |
| Compound Name | Xanthorrhizyl acetate |
| Exact Mass | 260.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 260.399 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H24O2/c1-12(2)7-6-8-13(3)16-10-9-14(4)17(11-16)19-15(5)18/h7,9-11,13H,6,8H2,1-5H3 |
| Smiles | CC1=C(C=C(C=C1)C(C)CCC=C(C)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<123::aid-ffj613>3.0.co;2-4