1(3H)-Isobenzofuranone, 3-butylhexahydro-
PubChem CID: 12367055
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (3R,3aR,7aS)-3-Butylhexahydro-1(3H)-isobenzofuranone, 3-butylhexahydrophthalide, 1(3H)-Isobenzofuranone, 3-butylhexahydro-, Hexahydro-3-butylphthalide, 3,n-Butylhexahydrophthalide, Phthalide, 3-butylhexahydro-, SCHEMBL1279424, CHEBI:172047, TZRMFZSOOVBPPN-UHFFFAOYSA-N, 3-butylhexahydroisobenzofuran-1(3H)-one, 3-butyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzouran-1-one, 3-butyl-3a,4,5,6,7,7a-hexahydro-3H-isobenzofuran-1-one, Cyclohexanecarboxylic acid, 2-(1-hydroxypentyl)-, .gamma.-lactone |
|---|---|
| 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 | CC1CCC2CCCCC12 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCOC=O)CC5CCCC6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Isobenzofurans |
| Description | Present in celery and celeriac. (3S,3aR,7aS)-3-Butylhexahydro-1(3H)-isobenzofuranone is found in green vegetables. |
| Scaffold Graph Node Level | OC1OCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-butyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one |
| Class | Isobenzofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | O=C1OCC2CCCCC12 |
| Inchi Key | TZRMFZSOOVBPPN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-butylhexahydrophthalide |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1(3H)-Isobenzofuranone, 3-butylhexahydro- |
| Kingdom | Organic compounds |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h9-11H,2-8H2,1H3 |
| Smiles | CCCCC1C2CCCCC2C(=O)O1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isobenzofurans |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all