[(1E,5Z,11E)-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-trien-1-yl]methyl acetate
PubChem CID: 101596909
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCCCCCC1 |
| Np Classifier Class | Cembrane diterpenoids |
| Deep Smiles | CC=O)OC/C=C/CC/C=CCCCC/C=C/CC%14)))/C))))C=C)C)))))/C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCCCCCCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(1E,5Z,11E)-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-trien-1-yl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H34O2 |
| Scaffold Graph Node Bond Level | C1=CCCC=CCCCCC=CCC1 |
| Inchi Key | AVYSQPXMVBYBML-UBCTYAASSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | anisomelyl acetate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C, C=C(C)C, COC(C)=O |
| Compound Name | [(1E,5Z,11E)-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-trien-1-yl]methyl acetate |
| Exact Mass | 330.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 330.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H34O2/c1-17(2)22-14-12-18(3)8-6-10-21(16-24-20(5)23)11-7-9-19(4)13-15-22/h8,11,13,22H,1,6-7,9-10,12,14-16H2,2-5H3/b18-8+,19-13-,21-11+ |
| Smiles | C/C/1=C\CC/C(=C\CC/C(=C\CC(CC1)C(=C)C)/C)/COC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anisomeles Malabarica (Plant) Rel Props:Reference:ISBN:9788185042145