4-Pentenoic acid
PubChem CID: 61138
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| Compound Synonyms | 4-PENTENOIC ACID, Pent-4-enoic acid, 591-80-0, Allylacetic acid, Allyl acetic acid, 3-Vinylpropionic acid, 4 PA, delta 4-Pentenoic acid, FEMA No. 2843, Allylessigsaeure, 4-Pentensaeure, 4-pentenic acid, NSC 9000, EINECS 209-732-7, MFCD00004408, NSC 20944, BRN 1633696, D4S77Y29FB, DTXSID0044448, CHEBI:35936, 4-penten-1-oic acid, C5:1n-1, NSC-9000, Delta(4)-pentenoic acid, NSC-20944, .DELTA.4-Pentenoic acid, DTXCID8024448, 4-PENTENOIC ACID [FHFI], 4-02-00-01542 (Beilstein Handbook Reference), WLN: QV3U1, UNII-D4S77Y29FB, Allylacetic Acid, NSC 20944, NSC 9000, delta4-Pentenoic Acid, Pent-4-enoicacid, delta4-Pentenoic acid, 4-Pentenoic acid, 97%, 3-Butene-1-carboxylic acid, SCHEMBL115342, CHEMBL3185583, SCHEMBL13341412, FEMA 2843, NSC9000, HY-Y0624, NSC20944, Tox21_302069, BBL027458, LMFA01030007, s6268, STL280305, 4-Pentenoic acid, Pent-4-enoic acid, AKOS006221010, CS-W009138, FP63379, NCGC00188966-01, NCGC00255889-01, AS-11763, CAS-591-80-0, PD124022, 4-Pentenoic acid, >=98%, stabilized, FG, NS00021234, P0645, EN300-64825, O12040, Q27116641, F2190-0007, Z995028722, InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7, 209-732-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | C=CCCC=O)O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pent-4-enoic acid |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O2 |
| Inchi Key | HVAMZGADVCBITI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Synonyms | 3-Butene-1-carboxylic acid, 3-Vinylpropionate, 3-Vinylpropionic acid, 4-Penten-1-Oate, 4-Penten-1-Oic acid, 4-Pentenate, 4-Pentenic acid, 4-Pentenoate, 4-Pentensaeure, Allyl acetate, Allyl acetic acid, Allylacetate, Allylacetic acid, Allylessigsaeure, delta(4)-Pentenoate, Delta(4)-Pentenoic acid, delta4-Pentenoic acid, FEMA 2843, Pent-4-enoic acid, δ(4)-pentenoate, δ(4)-pentenoic acid, Δ(4)-pentenoate, Δ(4)-pentenoic acid, 4-Pentenoic acid, potassium salt, 4-Pentenoic acid, sodium salt, Pent-4-enoate, Delta4-Pentenoic acid, 4-Pentenoic acid, 4-pentenoic acid |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC(=O)O |
| Compound Name | 4-Pentenoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7) |
| Smiles | C=CCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Straight chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700609