Gamma-undecalactone
PubChem CID: 7714
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| Compound Synonyms | Gamma-undecalactone, 104-67-6, 4-Undecanolide, 5-Heptyldihydrofuran-2(3H)-one, 2(3H)-Furanone, 5-heptyldihydro-, Undecan-4-olide, Undecanoic gamma-lactone, Peach aldehyde, 5-heptyloxolan-2-one, Persicol, 1,4-Undecanolide, Peach lactone, 5-Heptyldihydro-2(3H)-furanone, Aldehyde C-14 peach, gamma-Undecanolactone, gamma-Undecanolide, 1,4-Hendecanolide, 4-Hydroxyundecanoic acid lactone, .gamma.-Undecalactone, FEMA No. 3091, gamma-Undekalakton, gamma-Heptyl-gamma-butyrolactone, gamma-n-Heptylbutyrolactone, gamma-Undekalakton [Czech], gamma-Undecalactone (natural), CCRIS 1425, NSC 406421, g-Undecalactone, QB1T0AG2YL, 57084-17-0, EINECS 203-225-4, Aldehyde C14, MFCD00005405, .gamma.-n-Heptylbutyrolactone, 5-Heptyl-dihydro-furan-2-one, BRN 0081943, .gamma.-Undecalatone, .gamma.-Undecanolide, DTXSID4034287, xi-gamma-Undecalactone, AI3-00751, Undecanoic acid, 4-hydroxy-, gamma-lactone, .gamma.-Undecanolactone, 5-Heptyl-dihydrofuran-2(3H)-one, GAMMA UNDECALACTONE, NSC-46118, NSC-76413, .gamma.-Heptylbutyrolactone, NSC-406421, CHEMBL195827, DTXCID2014287, CHEBI:89362, PHXATPHONSXBIL-UHFFFAOYSA-, GAMMA-UNDECALACTONE [FCC], Undecanoic acid, 4-hydroxy-, .gamma.-lactone, EC 203-225-4, (RS)-.GAMMA.-UNDECALACTONE, .gamma.-Heptyl-.gamma.-butyrolactone, .GAMMA.-UNDECALACTONE [FHFI], (+/-)-.GAMMA.-UNDECALACTONE, 4-Hydroxyundecanoic acid, .gamma.-lactone, WLN: T5OVTJ E7, Undecanoic acid, .gamma.-lactone, UNII-QB1T0AG2YL, 4Undecanolide, Undecan4olide, gammaUndecanolide, gammaUndekalakton, deltaundecalactone, gammaundecalactone, 1,4undecanolide, 1,4Hendecanolide, Dihydro-5-heptyl-2(3H)-furanone, gammaUndecanolactone, , A-Undecanolactone, Undecanolide-1,4, Aldehyde C14 peach, .gamma.-Undekalakton, Aldehyde C-14 pure, gammanHeptylbutyrolactone, undecylene methyl lactone, Undecanoic gamma -lactone, UNDECALACTONE GAMMA, Undecanoic .gamma.-lactone, gammaHeptylgammabutyrolactone, gammaUndecalactone (natural), 5Heptyldihydro2(3H)furanone, SCHEMBL113498, 4Hydroxyundecanoic acid lactone, Undecanoic gamma-lactone, 99%, (RS)-GAMMA-UNDECALACTONE, 4- hydroxyundecanoic acid lactone, GAMMA-UNDECALACTONE [INCI], HMS1786B22, (+/-)-GAMMA-UNDECALACTONE, NSC46118, NSC76413, 5-Heptyldihydro-2(3H)-furanone #, Tox21_300063, BDBM50168011, LMFA07040030, NSC406421, AKOS001076126, CS-W016994, FU03388, HY-W016278, gamma-Undecalactone, analytical standard, Undecanoic acid, 4hydroxy, gammalactone, gamma-Undecalactone, >=98%, FCC, FG, NCGC00164025-01, NCGC00164025-02, NCGC00254148-01, BS-14211, CAS-104-67-6, SY011229, DB-040554, NS00076562, U0003, EN300-05986, D70490, gamma-Undecalactone, natural (US), >=98%, FG, Q24734376, Z90120148, gammaundecalactone, (+/-)-4-Undecanolide, Undecanoic ?-lactone, 203-225-4 |
|---|---|
| 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 | CC1CCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCCCCCCCC=O)O5 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Lactones |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177, Q16236, Q8NHB7, O75762 |
| Iupac Name | 5-heptyloxolan-2-one |
| Prediction Hob | 1.0 |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT208 |
| Xlogp | 3.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHXATPHONSXBIL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.575 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.987 |
| Synonyms | XI-g-undecalactone, XI-γ-undecalactone, g-Undecalactone, Γ-undecalactone, γ-undecalactone |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Gamma-undecalactone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6403298 |
| Inchi | InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3 |
| Smiles | CCCCCCCC1CCC(=O)O1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma butyrolactones |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1426 - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035 - 5. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029