alpha-Methylene butyrolactone
PubChem CID: 68352
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| Compound Synonyms | 547-65-9, alpha-Methylene-gamma-butyrolactone, Tulipalin A, 2-methylenebutyrolactone, 3-Methylenedihydro-2(3H)-furanone, 3-methylideneoxolan-2-one, Tulipane, 3-methylenedihydrofuran-2(3H)-one, alpha-Methylene butyrolactone, 2(3H)-Furanone, dihydro-3-methylene-, Dihydro-3-methylene-2(3H)-furanone, Securolide, alpha-methylene gamma-butyrolactone, .alpha.-Methylene butyrolactone, 3-methylenetetrahydrofuran-2-one, CHEBI:104120, EINECS 208-931-6, MFCD00005407, NSC 205367, .alpha.-Methylene-.gamma.-butyrolactone, AI3-63021, 2-Methylenebutanolactone, 362Y256BOL, TULIPALIN 98, NSC-205367, alpha-methylidene-gamma-butyrolactone, METHYLENE BUTYROLACTONE, ALPHA-, .ALPHA.-METHYLENE BUTYROLACTONE [MI], , A-Methylene-, A-butyrolactone, a-Methylene-g-butyrolactone, UNII-362Y256BOL, TULIPALINE A, -Methylene butyrolactone, a-methyl-y-butyrolactone, Epitope ID:120381, LMSV-6, TULIPALIN A [INCI], ?-Methylene-?-butyrolactone, CHEMBL275748, DTXSID2074663, 3-Methylenedihydro-2(3H)-fuanone, dihydro-3-methylene-(3h)-furanone, BCP18620, HY-N7087, 3-methylenedihydrofuran-2 (3H)-one, GEO-03235, NSC205367, 3-Methylenedihydro-2(3H)-furanone #, AKOS015840479, alpha -Methylene- gamma -butyrolactone, CCG-266026, CS-W016660, FD18014, FM29544, alpha-Methylene-gamma-butyrolactone, 97%, AS-62141, SY013907, 2(3H)-Furanone, dihydro-3-methylene- (, 2(3H)-Furanone, dihydro-3-methylene- (, M0907, NS00033190, S5148, C20578, EN300-189208, Q18882035, Z1255438435, 3-METHYLENEDIHYDROFURAN-2(3H)-ONE (STABILIZED WITH 1% BHT), 208-931-6 |
|---|---|
| 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 | CC1CCCC1C |
| Deep Smiles | C=CCCOC5=O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1CCOC1O |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 115.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-methylideneoxolan-2-one |
| Prediction Hob | 1.0 |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6O2 |
| Scaffold Graph Node Bond Level | C=C1CCOC1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSLDEZOOOSBFGP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -1.066 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.645 |
| Synonyms | 3-Methylenedihydro-2(3H)-furanone, alpha-Methylene butyrolactone, alpha-Methylidene-gamma-butyrolactone, Dihydro-3-methylene-2(3H)-furanone, Tulipalin a, 2-Methylenebutanolactone, a-Methylene butyrolactone, Α-methylene butyrolactone, a-Methylidene-g-butyrolactone, Α-methylidene-γ-butyrolactone, a-Methylene-g-butyrolactone, Α-methylene-γ-butyrolactone, a-Methylene g-butyrolactone, Α-methylene γ-butyrolactone, alpha-Methylene gamma-butyrolactone, alpha-Methylene-gamma-butyrolactone, alpha-methylene-gamma-butyrolactone, alpha-methylenebutyrolactone |
| Esol Class | Very soluble |
| Functional Groups | C=C1CCOC1=O |
| Compound Name | alpha-Methylene butyrolactone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 98.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 98.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.9207261999999999 |
| Inchi | InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2 |
| Smiles | C=C1CCOC1=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma butyrolactones |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9615309 - 2. Outgoing r'ship
FOUND_INto/from Ophioglossum Vulgatum (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Tulipa Clusiana (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Tulipa Gesneriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tulipa Silvestris (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Reference: