Iso-caprolactone
PubChem CID: 18398
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| Compound Synonyms | 3123-97-5, 5,5-dimethyldihydrofuran-2(3h)-one, 5,5-dimethyloxolan-2-one, 5,5-Dimethyl-dihydro-furan-2-one, Iso-caprolactone, 5,5-dimethyldihydrofuran-2-one, 2(3H)-Furanone, dihydro-5,5-dimethyl-, Isocaprolactone, 4-Methylpentan-4-olide, MN93807ZPO, .gamma.-Isocaprolactone, 4-Methyl-4-pentanolide, MFCD08061147, NSC-128078, NSC-221122, 4,4-dimethylbutan-4-olide, DTXSID10185150, Dimethylbutyrolactone, Tetrahydro-5,5-dimethyl-2-furanone, .gamma.-Methyl-.gamma.-valerolactone, .gamma.,.gamma.-Dimethylbutyrolactone, 5,5-Dimethyldihydro-2(3H)-furanone, NSC 128078, NSC 221122, 4-Methyl-4-hydroxypentanoic acid lactone, DIHYDRO-5,5-DIMETHYL-2(3H)-FURANONE, .gamma.,.gamma.-Dimethyl-.gamma.-butyrolactone, UNII-MN93807ZPO, NSC128078, SCHEMBL92282, DTXCID20107641, 4,4-dimethyl-gamma-butyro lactone, 5,5-Dimethyldihydro-2-3H-furanone, NSC221122, AKOS004120865, 5,5-Dimethyldihydro-2(3H)-furanone #, DS-13384, SY006169, DB-014394, CS-0061120, EN300-56400, 5,5-dimethyl-dihydro-furan-2-one, AldrichCPR, Pentanoic acid 4-hydroxy 4-methyl-.gamma.-lactone, Q27284122, Z854234982, 676-345-1 |
|---|---|
| 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 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | O=CCCCO5)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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,5-dimethyloxolan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Inchi Key | NPHAVLULUWJQAS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 5.5-dimethyldihydrofuran-2-one |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Iso-caprolactone |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O2/c1-6(2)4-3-5(7)8-6/h3-4H2,1-2H3 |
| Smiles | CC1(CCC(=O)O1)C |
| 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 Artemisia Salsoloides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070603