2(3H)-Benzofuranone, 3,3-dimethyl-
PubChem CID: 595620
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| Compound Synonyms | 2(3H)-Benzofuranone, 3,3-dimethyl-, 13524-76-0, 3,3-Dimethyl-2(3H)-benzofuranone, 3,3-Dimethylbenzofuran-2(3H)-one, 3,3-dimethyl-1-benzofuran-2-one, DTXSID20159286, 2,3-Dihydro-3,3-dimethylbenzofuran-2-one, SCHEMBL377211, DTXCID4081777, 3,3-Dimethyl-3H-benzofuran-2-one, 3,3-Dimethyl-1-benzofuran-2(3H)-one #, DB-302262, CS-0437175, 3,3-dimethyl-2,3-dihydro-1-benzofuran-2-one, EN300-197063 |
|---|---|
| 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 | CC1CC2CCCCC2C1 |
| Deep Smiles | O=COccC5C)C))cccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3-dimethyl-1-benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O2 |
| Scaffold Graph Node Bond Level | O=C1Cc2ccccc2O1 |
| Inchi Key | NETNPVWFZRPOFL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3,3-dimethyl-2(3h)-benzofuranone |
| Esol Class | Soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | 2(3H)-Benzofuranone, 3,3-dimethyl- |
| Exact Mass | 162.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 162.18 |
| 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 |
| Inchi | InChI=1S/C10H10O2/c1-10(2)7-5-3-4-6-8(7)12-9(10)11/h3-6H,1-2H3 |
| Smiles | CC1(C2=CC=CC=C2OC1=O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563