delta-Dodecalactone
PubChem CID: 12844
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| Compound Synonyms | DELTA-DODECALACTONE, 713-95-1, 6-Heptyltetrahydro-2H-pyran-2-one, 5-Dodecanolide, delta-Dodecanolactone, 6-heptyloxan-2-one, Dodecan-5-olide, 2H-Pyran-2-one, 6-heptyltetrahydro-, 5-Dodecalactone, Dodecanolide-1,5, 5-Hydroxydodecanoic acid lactone, xi-5-Dodecanolide, .delta.-Dodecalactone, n-Heptyl-delta-valerolactone, delta-Dodecalactone (natural), FEMA No. 2401, delta-Heptyl-delta-valerolactone, HSDB 292, (+/-)-5-Dodecanolide, Dodecanoic acid, 5-hydroxy-, delta-lactone, EINECS 211-932-4, DELTALACTONE, 33DIC582TL, 6-Heptyl-tetrahydropyran-2-one, AI3-36030, MFCD00006651, .delta.-Heptyl-.delta.-valerolactone, .DELTA.-DODECANE LACTONE, DTXSID9047596, DELTA-DODECALACTONE [FCC], Dodecanoic acid, 5-hydroxy-, .delta.-lactone, DELTA-DODECALACTONE [HSDB], EC 211-932-4, .DELTA.-DODECALACTONE [MI], (R,S)-.DELTA.-DODECALACTONE, .DELTA.-DODECALACTONE [FHFI], (+/-)-.DELTA.-DODECALACTONE, (+/-)-delta-Heptyl-delta-valerolactone, d-Dodecalactone, AI 3-36030, d-Dodecalactone, mixture of isomers, UNII-33DIC582TL, 5Dodecalactone, 5Dodecanolide, Dodecanolide1,5, delta-Laurolactone, 6-heptyl-2-oxanone, 5-Hydroxydodecanoic acid delta-lactone, nHeptyldeltavalerolactone, 5-Dodecanolide, 99%, deltaHeptyldeltavalerolactone, (+/-)-delta-dodecalactone, deltaDodecalactone (natural), DELTA-DODECANE LACTONE, SCHEMBL114922, 5Hydroxydodecanoic acid lactone, n-Heptyl-.delta.-valerolactone, 2HPyran2one, 6heptyltetrahydro, CHEMBL4636895, DTXCID7027596, 6-heptyl-tetrahydro-pyran-2-one, QRPLZGZHJABGRS-UHFFFAOYSA-, (R,S)-DELTA-DODECALACTONE, CHEBI:171817, 5-Hydroxydodecanoic acid d-lactone, delta-Dodecalactone, >=97%, FG, BBL027600, LMFA07040040, STL373783, 2H-Pyran-2-one, tetrahydro-6-heptyl, AKOS015915485, CS-W010531, SB47814, 5-Hydroxydodecanoic acid, delta-lactone, delta-Dodecalactone, analytical standard, Dodecanoic acid, 5hydroxy, deltalactone, DS-11405, SY015678, 5-Hydroxydodecanoic acid, .delta.-lactone, (+/-)-6-Heptyltetrahydro-2H-pyran-2-one, DB-055522, D1414, NS00009933, D70226, A837171, delta-Dodecalactone, 6-Heptyltetrahydro-2H-pyran-2-one, Q27256257, 211-932-4, 3051-22-7, InChI=1/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCCCCCCCCC=O)O6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Lactones |
| Description | Xi-5-dodecanolide, also known as (+/-)-6-heptyltetrahydro-2h-pyran-2-one or (+/-)-delta-heptyl-delta-valerolactone, is a member of the class of compounds known as delta valerolactones. Delta valerolactones are cyclic organic compounds containing an oxan-2- one moiety. Thus, xi-5-dodecanolide is considered to be a fatty ester lipid molecule. Xi-5-dodecanolide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Xi-5-dodecanolide can be found in alcoholic beverages, fruits, herbs and spices, and milk and milk products, which makes xi-5-dodecanolide a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762 |
| Iupac Name | 6-heptyloxan-2-one |
| Prediction Hob | 1.0 |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Delta valerolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QRPLZGZHJABGRS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.998 |
| Rotatable Bond Count | 6.0 |
| State | Liquid |
| Logd | 3.261 |
| Synonyms | 5-Dodecanolide, d-Dodecalactone, FEMA 2401, (+/-)-5-dodecanolide, (+/-)-6-heptyltetrahydro-2H-pyran-2-one, (+/-)-delta-heptyl-delta-valerolactone, 5-Dodecalactone, 5-Hydroxydodecanoic acid delta-lactone, 5-Hydroxydodecanoic acid lactone, 6-heptyltetrahydro-2H-Pyran-2-one, delta-Dodecalactone, delta-Dodecanolactone, delta-Heptyl-delta-valerolactone, Dodecan-5-olide, Dodecanoic acid, 5-hydroxy-, delta-lactone, Dodecanolide-1,5, N-Heptyl-delta-valerolactone, Δ-dodecalactone, delta-dodecalactone |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | delta-Dodecalactone |
| Kingdom | Organic compounds |
| 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 |
| 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 | -2.9540971999999996 |
| Inchi | InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 |
| Smiles | CCCCCCCC1CCCC(=O)O1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Delta valerolactones |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Reference:ISBN:9788185042084