gamma-Heptalactone
PubChem CID: 7742
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| Compound Synonyms | gamma-Heptalactone, 105-21-5, 4-Heptanolide, 5-propyloxolan-2-one, 2(3H)-Furanone, dihydro-5-propyl-, gamma-Heptanolactone, Heptan-4-olide, 1,4-Heptanolide, Heptanolide-4,1, gamma-Propiobutyrolactone, 4-Hydroxyheptanoic acid lactone, Dihydro-5-propyl-2(3H)-furanone, (+/-)-4-Heptanolide, gamma-Propyl-gamma-butyrolactone, .gamma.-Heptalactone, 5-propyldihydrofuran-2(3h)-one, .gamma.-Heptanolactone, FEMA No. 2539, 4-Hydroxyheptanoic acid, gamma-lactone, gamma-Heptalactone (natural), 4-Propyl-4-hydroxybutanoic acid lactone, UNII-U4XIN3U7DH, U4XIN3U7DH, .gamma.-Propiobutyrolactone, EINECS 203-279-9, NSC 46097, .gamma.-Heptanolide, BRN 0109569, DTXSID5047611, 5-propyl-2-oxolanone, Dihydro-5-propylfuran-2(3H)-one, MFCD00036498, NSC-46097, NSC-46352, .gamma.-Propyl-.gamma.-butyrolactone, (+/-)-gamma-Propyl-gamma-butyrolactone, 4-Hydroxyheptanoic acid, .gamma.-lactone, g-Heptalactone, (+/-)-Dihydro-5-propyl-2(3H)-furanone, CHEMBL365316, DTXCID3027611, GAMMA-HEPTALACTONE [FCC], 5-propyl-tetrahydro-furan-2-one, CHEBI:89744, 5-17-09-00057 (Beilstein Handbook Reference), .GAMMA.-HEPTALACTONE [FHFI], TETRAHYDRO-5-PROPYL-2-FURANONE, Heptanoic acid, 4-hydroxy-, .gamma.-lactone, ENANTHIC ACID, .GAMMA.-HYDROXY-, LACTONE, 57129-71-2, Heptan4olide, gammaHeptalactone, 1,4Heptanolide, Heptanolide4,1, gammaHeptanolactone, 4-Heptanolide, 4-Hydroxyheptanoic acid lactone, 4-Propyl-4-butanolide, ?-Propiobutyrolactone, ?-Propyl-?-butyrolactone, gamma-Oenantholacton, gamma-Enanthonolactone, gammaPropiobutyrolactone, 4-Propyl-g-butyrolactone, 4-Propyl-I3-butyrolactone, 5-propyldihydrofuran-2-one, gammaHeptalactone (natural), gammaPropylgammabutyrolactone, 4-Propyl-gamma-butyrolactone, Dihydro5propyl2(3H)furanone, 4Hydroxyheptanoic acid lactone, SCHEMBL891524, 5-Propyl-dihydro-furan-2-one, 2(3H)Furanone, dihydro5propyl, NSC46097, NSC46352, 4Hydroxyheptanoic acid, gammalactone, 4Propyl4hydroxybutanoic acid lactone, 5-Propyldihydro-2(3H)-furanone #, Tox21_302676, BDBM50168009, LMFA07040012, AKOS015905123, gamma-Heptalactone, >=98%, FCC, FG, NCGC00256923-01, AS-61574, CAS-105-21-5, DA-19666, DB-040600, CS-0152400, H0510, NS00012513, D90888, EN300-322414, ENANTHIC ACID, GAMMA-HYDROXY-, LACTONE, Q24730325 |
|---|---|
| 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 | CC1CCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCCCC=O)O5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Lactones |
| Description | Flavouring agent [DFC]. 4-Propyl-gamma-butyrolactone is found in peach. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 109.0 |
| 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 |
| Iupac Name | 5-propyloxolan-2-one |
| Prediction Hob | 1.0 |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT208 |
| Xlogp | 1.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O2 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLSVVMPLPMNWBH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.871 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.3 |
| Synonyms | (+/-)-4-Heptanolide, (+/-)-Dihydro-5-propyl-2(3H)-furanone, (+/-)-gamma-Propyl-gamma-butyrolactone, (±)-4-Propyl-gamma-butyrolactone, (±)-Dihydro-5-propyl-2(3H)-furanone, 1,4-Heptanolide, 4-Hydroxyheptanoic acid lactone, 4-Hydroxyheptanoic acid, gamma-lactone, 4-Propyl-4-hydroxybutanoic acid lactone, 4-Propyl-gamma-butyrolactone, 5-Propyl-tetrahydro-furan-2-one, Dihydro-5-propyl-2(3H)-furanone, FEMA 2539, g-Propyl-g-butyrolactone, gamma-Heptalactone, gamma-Heptanolactone, gamma-Propiobutyrolactone, gamma-Propyl-gamma-butyrolactone, Heptan-4-olide, (+/-)-4-heptanolide, (+/-)-dihydro-5-propyl-2(3H)-furanone, (+/-)-gamma-propyl-gamma-butyrolactone, Heptanolide-4,1, 4-Propyl-g-butyrolactone, 4-Propyl-γ-butyrolactone, gamma-heptalactone, heptalactone,gamma |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | gamma-Heptalactone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.169 |
| 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 | -1.1956601999999998 |
| Inchi | InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3 |
| Smiles | CCCC1CCC(=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 Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 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 Bupleurum Hamiltonii (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776 - 5. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all