(Z)-2-(Hepta-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene
PubChem CID: 91692753
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| Compound Synonyms | (Z)-Tibetin spiroether, SDEBTHGVRKGQTB-JYRVWZFOSA-N, (Z)-2-(Hepta-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene, 1,6-Dioxaspiro[4.4]non-3-ene, 2-(2,4-heptadiynylidene)-, (Z)-, 1,6-Dioxaspiro[4.4]non-3-ene, 2-(2,4-heptadiyn-1-ylidene)-, (2Z)-, 1,6-Dioxaspiro[4.4]non-3-ene, 2-(2,4-heptadiynylidene)-, (2Z)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CCCC2)C1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCC#CC#C/C=C/C=CCO/5)CCCO5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCC2(CCCO2)O1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-2-hepta-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O2 |
| Scaffold Graph Node Bond Level | C=C1C=CC2(CCCO2)O1 |
| Inchi Key | SDEBTHGVRKGQTB-JYRVWZFOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (z)-tibetin spiroether |
| Esol Class | Soluble |
| Functional Groups | CC#CC#C/C=C1/C=CC(C)(OC)O1 |
| Compound Name | (Z)-2-(Hepta-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene |
| Exact Mass | 214.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H14O2/c1-2-3-4-5-6-8-13-9-11-14(16-13)10-7-12-15-14/h8-9,11H,2,7,10,12H2,1H3/b13-8- |
| Smiles | CCC#CC#C/C=C\1/C=CC2(O1)CCCO2 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 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