(S)-Santolina acetate
PubChem CID: 21630872
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| Compound Synonyms | (S)-Santolina acetate, Santolinyl acetate, CHEBI:172061, NHUKUXHBUOLLAY-UHFFFAOYSA-N, 3-ethenyl-2,5-dimethylhex-4-en-2-yl acetate, (3-ethenyl-2,5-dimethylhex-4-en-2-yl) acetate, Q67880173 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids, Irregular monoterpenoids |
| Deep Smiles | C=CCCOC=O)C)))C)C))C=CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Constituent of Artemisia vulgaris (mugwort) |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-ethenyl-2,5-dimethylhex-4-en-2-yl) acetate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.3 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Inchi Key | NHUKUXHBUOLLAY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | (S)-Santolina acetate, (S)-Santolina acetic acid, 3-Ethenyl-2,5-dimethylhex-4-en-2-yl acetic acid, santolinyl acetate |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC=C(C)C, COC(C)=O |
| Compound Name | (S)-Santolina acetate |
| Kingdom | Organic compounds |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O2/c1-7-11(8-9(2)3)12(5,6)14-10(4)13/h7-8,11H,1H2,2-6H3 |
| Smiles | CC(=CC(C=C)C(C)(C)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 5. Outgoing r'ship
FOUND_INto/from Clinopodium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700100 - 6. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700065 - 7. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699913