Methyl elema-1,4(15),11(13)-trien-12-oate
PubChem CID: 91747776
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| Compound Synonyms | LOTOZEIGRXLACH-XRZAVGITSA-N, Methyl elema-1,4(15),11(13)-trien-12-oate |
|---|---|
| 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 | Elemane sesquiterpenoids |
| Deep Smiles | COC=O)C=C)[C@@H]CC[C@@]CC6)C=C)C)))C)C=C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 2-[(1R,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | LOTOZEIGRXLACH-XRZAVGITSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | methyl elema-1,4(15),11(13)-trien-12-oate |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=C(C)C(=O)OC, C=CC |
| Compound Name | Methyl elema-1,4(15),11(13)-trien-12-oate |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| 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/C16H24O2/c1-7-16(5)9-8-13(10-14(16)11(2)3)12(4)15(17)18-6/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14?,16-/m1/s1 |
| Smiles | CC(=C)C1C[C@@H](CC[C@@]1(C)C=C)C(=C)C(=O)OC |
| 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 Artemisia Roxburghiana (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199801/02)13:1<40::aid-ffj688>3.0.co;2-z