4,4-Dimethylbutyrolactone
PubChem CID: 26312
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| Compound Synonyms | 13861-97-7, 4,4-dimethyloxolan-2-one, Dihydro-4,4-dimethyl-2(3H)-furanone, 2(3H)-Furanone, dihydro-4,4-dimethyl-, 4,4-DIMETHYLDIHYDROFURAN-2(3H)-ONE, 4,4-Dimethylbutyrolactone, 4,4-Dimethyltetrahydrofuran-2-one, 4,4-Dimethyl-dihydro-furan-2-one, 4,4-Dimethyldihydro-2(3H)-furanone, MFCD01725854, BRN 0107181, beta,beta-Dimethylbutylrolacton [German], beta,beta-Dimethylbutylrolacton, 4,4Dimethylbutyrolactone, 4,4-Dimethyl-4-butanolide, beta,betaDimethylbutylrolacton, SCHEMBL45972, 5-17-09-00045 (Beilstein Handbook Reference), 4,4-dimethyldihydro-2-furanone, CHEBI:88831, Dihydro4,4dimethyl2(3H)furanone, DTXSID20160731, .beta.,.beta.-Dimethylbutylrolacton, 2(3H)Furanone, dihydro4,4dimethyl, 4,4-dimethyl-tetrahydro-furan-2-one, AKOS006278744, SB33255, 4,4-Dimethyldihydro-2(3H)-furanone #, AS-41789, SY145700, DB-339906, CS-0309995, NS00024488, .beta.,.beta.-Dimethyl-.gamma.-butyrolactone, EN300-121384, A1-01008, Q27160816, 604-088-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | O=COCCC5)C)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4-dimethyloxolan-2-one |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Inchi Key | LZAKUZBAAQDJCF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dihydro-4,4-dimethyl-2(3h)-furanone |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 4,4-Dimethylbutyrolactone |
| Kingdom | Organic compounds |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O2/c1-6(2)3-5(7)8-4-6/h3-4H2,1-2H3 |
| Smiles | CC1(CC(=O)OC1)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma butyrolactones |
- 1. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846