Furan, 3-methyl-2-(3-methyl-3-butenyl)-
PubChem CID: 5319998
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| Compound Synonyms | .beta.-Naginatene, Furan, 3-methyl-2-(3-methyl-3-butenyl)-, 17290-68-5, SCHEMBL11485400, DTXSID10415767, OGQMYOKLFYJRGZ-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CC=C)CCcoccc5C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 140.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-2-(3-methylbut-3-enyl)furan |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGQMYOKLFYJRGZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -3.413 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.603 |
| Synonyms | naginatene, bela- |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, coc |
| Compound Name | Furan, 3-methyl-2-(3-methyl-3-butenyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.039133836363636 |
| Inchi | InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h6-7H,1,4-5H2,2-3H3 |
| Smiles | CC1=C(OC=C1)CCC(=C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Reference:ISBN:9788185042053