2(5H)-Furanone
PubChem CID: 10341
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| Compound Synonyms | 2(5H)-Furanone, 497-23-4, Furan-2(5H)-one, BUTENOLIDE, Isocrotonolactone, 2-Butenolide, 2-Buten-4-olide, 2H-furan-5-one, gamma-Crotonolactone, 2-Oxo-2,5-dihydrofuran, 4-Hydroxy-2-butenoic acid lactone, gamma-Crotolactone, Crotonolactone, alpha,beta-Crotonolactone, 2-(5H)-furanone, 2,5-dihydrofuran-2-one, delta,alpha,beta-Butenolide, gamma-Hydroxycrotonic acid lactone, 2-Butenoic acid gamma-lactone, 2-Butenoic acid-gamma-lactone, 5H-furan-2-one, 2,5-Dihydrofuranone, but-2-en-4-olide, 4-Hydroxycrotonic acid gamma-lactone, .gamma.-Crotonolactone, CCRIS 5722, 2-Buten-1,4-olide, NSC 197009, 2-Butenoic acid, 4-hydroxy-, gamma-lactone, EINECS 207-839-3, MFCD00005376, UNII-8KXK25H388, BRN 0383585, CRATONE, 4-Hydroxy-2-butenoic acid gamma-lactone, HSDB 8151, 8KXK25H388, .delta.,.alpha.,.beta.-Butenolide, NSC-197009, .BETA.-CROTONOLACTONE, CHEMBL166223, Crotonic acid, 4-hydroxy-, .gamma.-lactone, DTXSID7075422, FEMA NO. 4138, CHEBI:38118, 2-Butenoic acid-.gamma.-lactone, 2-Butenoic acid, 4-hydroxy-, .gamma.-lactone, 5-17-09-00112 (Beilstein Handbook Reference), .gamma.-Hydroxycrotonic acid lactone, Crotonic acid, 4-hydroxy-, gamma-lactone (6CI,7CI), Crotonic acid, 4-hydroxy-, gamma-lactone, 4-Hydroxy-2-butenoic acid .gamma.-lactone, 5-OXO-2,5-DIHYDROFURAN-3-YL ESTER, 4-HYDROXY-2-BUTENOIC ACID .GAMMA.-LACTONE [FHFI], .DELTA..alpha.,.beta.-Butolide, 2-Butenoic acid, .gamma.-lactone, .DELTA..alpha.,.beta.-Butenolide, ?-Crotonolactone, 5H-furanone, 2_5H_furanone, .gamma.-Crotolactone, 5 H-Furan-2-one, (5H)-furan-2-one, alpha, beta-Crotolactone, alpha,alpha,beta-Butolide, BETA-CROTONOLACTONE, 2(5H)FURANONE, 2(5H)-Furanone, 98%, delta, alpha, beta-Butenolide, laquo gammaRaquo -crotolactone, .alpha.,.beta.-Crotonolactone, laquo gammaRaquo -crotonolactone, DTXCID9040718, VIHAEDVKXSOUAT-UHFFFAOYSA-, BCP15247, NSC51296, BBL103594, BDBM50360798, NSC-51296, NSC197009, STL557404, AKOS000268618, CS-W008270, FF45970, HY-W008270, laquo deltaRaquo ,alpha,beta-butenolide, SB60895, gamma-Crotonolactone, 2-Buten-1,4-olide, SY017893, 2-Butenoic acid-laquo gammaRaquo -lactone, DB-027466, 2-Oxo-2,5-dihydrofuran(2-[5H]-furanone), NS00021175, EN300-80159, laquo gammaRaquo -hydroxycrotonic acid lactone, C17601, 2(5H)-Furanone (laquo gammaRaquo -crotonolactone), 4-Hydroxy-2-butenoic acid laquo gammaRaquo -lactone, Q4596886, Crotonic acid, 4-hydroxy-, laquo gammaRaquo -lactone, 2-Butenoic acid, 4-hydroxy-, laquo gammaRaquo -lactone, Z1219048777, InChI=1/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2, 207-839-3 |
|---|---|
| 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 |
| Deep Smiles | COC=O)C=C5 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 93.7 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00915, P00918, Q16790, n.a. |
| Iupac Name | 2H-furan-5-one |
| Prediction Hob | 1.0 |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT947, NPT948 |
| Xlogp | -0.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H4O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIHAEDVKXSOUAT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -0.098 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 0.971 |
| Synonyms | 2(5H)-Furanone, 2-Buten-4-olide, 2-Butenolide, 2-oxo-2,5-Dihydrofuran, 4-Hydroxy-2-butenoic acid lactone, alpha,beta-Crotonolactone, Butenolide, gamma-Crotonolactone, gamma-Hydroxycrotonic acid lactone, 4-Hydroxy-2-butenoate lactone, a,b-Crotonolactone, Α,β-crotonolactone, g-Crotonolactone, Γ-crotonolactone, g-Hydroxycrotonate lactone, g-Hydroxycrotonic acid lactone, gamma-Hydroxycrotonate lactone, Γ-hydroxycrotonate lactone, Γ-hydroxycrotonic acid lactone, 4-Hydroxy-2-butenoate g-lactone, 4-Hydroxy-2-butenoate gamma-lactone, 4-Hydroxy-2-butenoate γ-lactone, 4-Hydroxy-2-butenoic acid g-lactone, 4-Hydroxy-2-butenoic acid γ-lactone, 2(5H)-Furanone (laquo gammaraquo -crotonolactone), 2-(5H)-Furanone, 2-Buten-1,4-olide, 2-Butenoic acid gamma-lactone, 2-Butenoic acid, 4-hydroxy-, gamma-lactone, 2-Butenoic acid, 4-hydroxy-, laquo gammaraquo -lactone, 2-Butenoic acid-gamma-lactone, 2-Butenoic acid-laquo gammaraquo -lactone, 2-oxo-2,5-Dihydrofuran(2-[5H]-furanone), 4-Hydroxy-2-butenoic acid laquo gammaraquo -lactone, 4-Hydroxycrotonic acid gamma-lactone, 5 H-Furan-2-one, 5H-Furan-2-one, alpha,alpha,beta-Butolide, Crotonic acid, 4-hydroxy-, gamma-lactone (6ci,7ci), Crotonic acid, 4-hydroxy-, laquo gammaraquo -lactone, Crotonolactone, delta,alpha,beta-Butenolide, Furan-2(5H)-one, gamma-Crotolactone, Isocrotonolactone, Laquo deltaraquo ,alpha,beta-butenolide, Laquo gammaraquo -crotolactone, Laquo gammaraquo -crotonolactone, Laquo gammaraquo -hydroxycrotonic acid lactone, 2-b4O, 2-Furanone, but-2-en-4-olide |
| Esol Class | Highly soluble |
| Functional Groups | O=C1C=CCO1 |
| Compound Name | 2(5H)-Furanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 84.0211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 84.0211 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 84.07 |
| 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 | 0.016741200000000123 |
| Inchi | InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2 |
| Smiles | C1C=CC(=O)O1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Butenolides |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18050739