4-Hydroxy-4-methyl-3-(3-oxobutyl)-valeric acid gamma-lactone
PubChem CID: 138243
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| Compound Synonyms | 4436-81-1, 2(3H)-Furanone, dihydro-5,5-dimethyl-4-(3-oxobutyl)-, 5,5-dimethyl-4-(3-oxobutyl)oxolan-2-one, HEPTANOIC ACID LACTONE DERIV, 16091-70-6, 5,5-Dimethyl-4-(3-oxobutyl)dihydrofuran-2(3H)-one, NSC45645, 5,5-Dimethyl-4-(3-oxo-butyl)dihydrofuran-2-one, 5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone, 4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one, 4-HYDROXY-4-METHYL-3-(3-OXOBUTYL)-VALERIC ACID GAMMA-LACTONE, HEPTANOIC ACID,, SCHEMBL7128855, Heptanoic acid lactone derivative, AWQSAIIDOMEEOD-UHFFFAOYSA-N, CHEBI:177456, NSC36847, NSC-36847, NSC-45645, NSC127945, NSC140621, NSC140633, AKOS006346009, NSC 140633, NSC-127945, NSC-140621, NSC-140633, DS-003182, 2(3H)-Furanone,5-dimethyl-4-(3-oxobutyl)-, C06066, 5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone #, 2 (3H)-Furanone, dihydro-5,5-dimethyl-4-(3-oxobutyl)-, 4,5-dihydro-5,5-dimethyl-4-(3'-oxobutyl)-furan-2(3h)-one, (R)-5,5-dimethyl-4-(3'-oxobutyl)-4,5-dihydrofuran-2(3H)-one, 654-173-8 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,5-dimethyl-4-(3-oxobutyl)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AWQSAIIDOMEEOD-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.052 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.358 |
| Compound Name | 4-Hydroxy-4-methyl-3-(3-oxobutyl)-valeric acid gamma-lactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.231557 |
| Inchi | InChI=1S/C10H16O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h8H,4-6H2,1-3H3 |
| Smiles | CC(=O)CCC1CC(=O)OC1(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients