3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]furan
PubChem CID: 11804919
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| 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)/C=C/coccc5C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]furan |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | MOVHCBLRKLLLQI-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | alpha-clausenan, shisofuran |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=C)C, coc |
| Compound Name | 3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]furan |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| 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/C10H12O/c1-8(2)4-5-10-9(3)6-7-11-10/h4-7H,1H2,2-3H3/b5-4+ |
| Smiles | CC1=C(OC=C1)/C=C/C(=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Dentata (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.1001527 - 3. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.977455 - 4. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699907