3-Heptyldihydro-5-methyl-2(3H)-furanone
PubChem CID: 61990
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| Compound Synonyms | 3-Heptyldihydro-5-methyl-2(3H)-furanone, 40923-64-6, 3-heptyl-5-methyloxolan-2-one, FEMA No. 3350, 3-Heptyldihydro-5-methylfuran-2(3H)-one, 2(3H)-Furanone, 3-heptyldihydro-5-methyl-, alpha-Heptyl-gamma-valerolactone, UNII-B5Z5UJR56Z, B5Z5UJR56Z, EINECS 255-141-2, DTXSID80866025, .ALPHA.-HEPTYL-.GAMMA.-VALEROLACTONE, 3-HEPTYLDIHYDRO-5-METHYL-2(3H)-FURANONE [FHFI], (+/-)-3-HEPTYLDIHYDRO-5-METHYL-2(3H)-FURANONE, SCHEMBL3504590, FEMA 3350, DTXCID60814367, CHEBI:171832, AKOS006279437, 3-heptyl-5-methyldihydro-2(3H)-furanone, 3-heptyl dihydro-5-methyl-2(3H)-furanone, NS00056877, Q27274411 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Flavouring ingredient |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-heptyl-5-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZFKUTGNRVJOCIO-UHFFFAOYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.27 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.415 |
| Synonyms | 2-Heptyl-4-methyl-gamma-butyrolactone, 3-Heptyldihydro-5-methyl-2(3H)-furanone, 3-Heptyldihydro-5-methylfuran-2(3H)-one, alpha-Heptyl-gamma-valerolactone, FEMA 3350 |
| Compound Name | 3-Heptyldihydro-5-methyl-2(3H)-furanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3509972 |
| Inchi | InChI=1S/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3 |
| Smiles | CCCCCCCC1CC(OC1=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients