Delta-Octalactone
PubChem CID: 12777
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| Compound Synonyms | 698-76-0, DELTA-OCTALACTONE, delta-Octanolactone, 5-Octanolide, 6-propyloxan-2-one, 5-Hydroxyoctanoic acid lactone, 2H-Pyran-2-one, tetrahydro-6-propyl-, 5-Octalactone, .delta.-Octalactone, Tetrahydro-6-propyl-2H-pyran-2-one, delta-octanolide, FEMA No. 3214, delta-Propyl-delta-valerolactone, 5-Propyl-5-hydroxypentanoic acid lactone, 6-Propyltetrahydro-2H-pyran-2-one, EINECS 211-820-5, BRN 0111515, DTXSID5047164, 8AA944C37V, Octanoic acid, 5-hydroxy-, lactone, MFCD00144051, 5-Hydroxyoctanoic acid .delta.-lactone, d-Octalactone, DELTA-OCTALACTONE [FCC], 6-Propyl-tetrahydropyran-2-one, DTXCID3027164, (RS)-.DELTA.-OCTALACTONE, .DELTA.-OCTALACTONE [FHFI], 5-17-09-00068 (Beilstein Handbook Reference), 1,5-Octalactone, UNII-8AA944C37V, .beta.-Octalactone, .delta.-Octanolide, Tetrahydro-6-propyl-2H-pyran-2-one, 5-Hydroxyoctanoic acid lactone, 5-Octanolide, d-Propyl-d-valerolactone, Octa-1,5-lactone, .delta.-Octanolactone, Octanoic acid, 5-hydroxy-, lactone (6CI), .delta.-Propylvalerolactone, SCHEMBL310717, (RS)-DELTA-OCTALACTONE, delta-Octanolactone, AldrichCPR, CHEMBL3182050, CHEBI:180286, 5-Hydroxyoctanoic acid delta-lactone, Tox21_302699, LMFA07040017, 6-Propyltetrahydro-2H-pyran-2-one #, AKOS015902477, CS-W018288, xi-Tetrahydro-6-propyl-2H-pyran-2-one, NCGC00256846-01, AS-56636, CAS-698-76-0, SY050131, NS00013081, O0220, Octanoic acid, 5-hydroxy-, .delta.-lactone, D70795, EN300-817814, Q27270106, 211-820-5 |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCCCCC=O)O6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Lactones |
| Description | It is used in food flavouring. Isolated from many substances including coconut and butter oils, fruits (e.g. strawberry, pineapple) and cooked meats. xi-Tetrahydro-6-propyl-2H-pyran-2-one is found in fats and oils, animal foods, and fruits. |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 120.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-propyloxan-2-one |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Delta valerolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCO1 |
| Inchi Key | FYTRVXSHONWYNE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | Δ-octanolide, delta octalactone, delta-octalactone, δ-octalactone |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Delta-Octalactone |
| Kingdom | Organic compounds |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| 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 |
| Inchi | InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3 |
| Smiles | CCCC1CCCC(=O)O1 |
| 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 |
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