cis-Chrysanthenyl isobutyrate
PubChem CID: 6431449
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| Compound Synonyms | cis-Chrysanthenyl isobutyrate, OSMPHXXLRXFVBK-UBNQGINQSA-N, Ethyl 3-(2-(2-[benzyl(methyl)amino]ethyl)-4-hydroxy-5-methoxyphenyl)propanoate |
|---|---|
| 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 | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | O=CCC)C))OC[C@H]CC=C[C@@H]6C6C)C)))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,5S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Inchi Key | OSMPHXXLRXFVBK-UBNQGINQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (z)-chrysanthenyl isobutyrate, cis-chrysanthenyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | cis-Chrysanthenyl isobutyrate |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22O2/c1-8(2)13(15)16-12-10-7-6-9(3)11(12)14(10,4)5/h6,8,10-12H,7H2,1-5H3/t10-,11+,12?/m1/s1 |
| Smiles | CC1=CC[C@@H]2C([C@H]1C2(C)C)OC(=O)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699720 - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659