10-Acetoxyneryl acetate
PubChem CID: 13857176
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| Compound Synonyms | 10-Acetoxyneryl acetate, SCHEMBL11068026, BGMGTQUWFVQNBG-RIYZIHGNSA-N, Q67866114 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CC=O)OC/C=C/COC=O)C)))))/CCC=CC)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-3-(acetyloxymethyl)-7-methylocta-2,6-dienyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O4 |
| Inchi Key | BGMGTQUWFVQNBG-RIYZIHGNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 10-acetoxyneryl acetate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, COC(C)=O |
| Compound Name | 10-Acetoxyneryl acetate |
| Exact Mass | 254.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 254.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22O4/c1-11(2)6-5-7-14(10-18-13(4)16)8-9-17-12(3)15/h6,8H,5,7,9-10H2,1-4H3/b14-8+ |
| Smiles | CC(=CCC/C(=C\COC(=O)C)/COC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Reference:ISBN:9788185042138