2(3H)-Furanone, 5-dodecyldihydro-
PubChem CID: 97747
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| Compound Synonyms | 730-46-1, 2(3H)-Furanone, 5-dodecyldihydro-, gamma-Palmitolactone, 5-dodecyloxolan-2-one, 5-Dodecyldihydro-2(3H)-furanone, Hexadeca-1,4-lactone, .gamma.-Palmitolactone, 5-Dodecyldihydrofuran-2(3H)-one, NSC 33746, Hexadecanoic acid, 4-hydroxy-, .gamma.-lactone, Hexadecanoic acid, 4-hydroxy-, gamma-lactone, Hexadecanoic acid, 4-hydroxy-, gamma-lactone (8CI), g-Palmitolactone, 4-hexadecanolide, gamma-Hexadecalactone, 5-Dodecyloxolan-2-one, Hexadecan-4-olide, NSC 33746, NSC33746, gamma-hexadecalactone, .gamma.-Hexadecalactone, starbld0023054, Palmito-.gamma.-lactone, 2(3H)-Furanone, 5-dodecyldihydro- (9CI), 4-Dodecyl-g-butyrolactone, SCHEMBL1029290, laquo gammaRaquo -palmitolactone, laquo gammaRaquo -hexadecalactone, DTXSID30862390, Palmito-laquo gammaRaquo -lactone, CHEBI:170094, gamma-Hydroxypalmitic acid lactone, Hexadecanoic acid, .gamma.-lactone, AAA73046, 5-Dodecyldihydro-2(3H)-furanone #, NSC-33746, 2(3H)-Furanone, 5-dodecyldihydro-(9CI), NS00076566, G66129, Q67879898, Hexadecanoic acid, 4-hydroxy-, laquo gammaRaquo -lactone |
|---|---|
| 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 | CCCCCCCCCCCCCCCC=O)O5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Lactones |
| Description | Found in pineapple essence and essential oil of parsnip (Pastinaca sativa) |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-dodecyloxolan-2-one |
| Prediction Hob | 1.0 |
| Class | Lactones |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H30O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRIFJCOBFTWCTM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9375 |
| Logs | -6.163 |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Logd | 3.996 |
| Synonyms | 2(3H)-Furanone, 5-dodecyldihydro- (9ci), 4-Dodecyl-g-butyrolactone, 4-Dodecyl-gamma-butyrolactone, 4-Hexadecanolide, 4-Palmityl-gamma-butyrolactone, 5-Dodecyldihydro-2(3H)-furanone, g-Palmitolactone, gamma-Hexadecalactone, gamma-Hydroxypalmitic acid lactone, gamma-Palmitolactone, Hexadeca-1,4-lactone, Hexadecanoic acid, 4-hydroxy-, gamma-lactone (8ci), Hexadecanoic acid, 4-hydroxy-, laquo gammaraquo -lactone, Laquo gammaraquo -hexadecalactone, Laquo gammaraquo -palmitolactone, Palmito-«, gamma», -lactone, Palmito-laquo gammaraquo -lactone, laquo gammaraquo -Hexadecalactone, laquo gammaraquo -Palmitolactone, palmito-laquo gammaraquo -Lactone, 4-Dodecyl-γ-butyrolactone, Myricanol glucoside, Myricanol-15-glucoside, 4-hexadecanolide [γ-palmitolactone], gamma palmitolactone, γ-palmitolactone |
| Substituent Name | Gamma butyrolactone, Oxolane, Carboxylic acid ester, Oxacycle, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteromonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2(3H)-Furanone, 5-dodecyldihydro- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.41 |
| 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 | -4.452466799999999 |
| Inchi | InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3 |
| Smiles | CCCCCCCCCCCCC1CCC(=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 Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201