Pent-2-enoic acid
PubChem CID: 638122
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| Compound Synonyms | trans-2-Pentenoic acid, 13991-37-2, 2-PENTENOIC ACID, (E)-pent-2-enoic acid, (2E)-pent-2-enoic acid, 2-pentenoic acid, (2E)-, Pent-2-enoic acid, (2E)-2-Pentenoic acid, (E)-2-pentenoic acid, Pentenoic acid, 2-Pentenoic acid, (E)-, (E)-Pent-2-en-1-oic acid, beta-ethyl acrylic acid, C2H5CH=CHCOOH, Pent-2-ensaeure, EINECS 210-975-6, 626-98-2, NSC 26713, Propylidenessigsaeure, alpha-pentenoic acid, beta-Aethylacrylsaeure, alpha.beta-Pentensaeure, beta-Aethyl-acrylsaeure, 1RG66883CF, trans-pent-2-enoic acid, EINECS 237-791-9, alpha-Butylen-alpha-carbonsaeure, FEMA NO. 4193, CHEBI:35939, CHEBI:38366, 2-PENTENOIC ACID [FHFI], DTXSID30893700, C5:1n-3, C5:1, n-3, 27516-53-6, (2Z)-2-pentenoic acid, (2E)-2-Pentenoic Acid, (E)-Pent-2-enoic Acid, , 2-Pentenoic acid, trans-, DTXSID40862321, UNII-1RG66883CF, Pent-2t-ensaeure, MFCD00002704, trans-2-pentenic acid, trans-Pent-2-ensaeure, (E)-2-pentenic acid, 2-PENTENOICACID, E-2-Pentencarbonsaeure, C5:1, n-3 trans, 5:1, n-3 trans, SCHEMBL31609, CHEMBL115668, trans-2-Pentenoic acid, 98%, trans-Alpha,beta-penteneoic acid, DTXCID10909136, DTXCID30811106, BBL027397, LMFA01030005, STL352113, AKOS000121221, FP34762, HY-W061674, AS-54322, 2-Pentenoic acid, predominantly trans, 98%, CS-0053528, NS00084960, P0345, EN300-21686, D72497, EN300-306813, P17755, Q27117596, Z2311573931, 210-975-6 |
|---|---|
| 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 | CC/C=C/C=O)O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used as a food additive . |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-pent-2-enoic acid |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O2 |
| Inchi Key | YIYBQIKDCADOSF-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (2e)-2-Pentenoate, (2E)-2-Pentenoic acid, (2Z)-2-Pentenoic acid, (2Z)-pent-2-enoic acid, (e)-2-Pentenate, (e)-2-Pentenic acid, (e)-2-Pentenoate, (e)-2-Pentenoic acid, (e)-Pent-2-en-1-Oate, (e)-Pent-2-en-1-Oic acid, (Z)-2-pentenoic acid, 2-En-valproic acid, 2-Ene-VPA, 2-n-Propyl-2-pentenoic acid, 2-pentenoic acid, (2Z)-, 5:1, N-3 trans, Amicetose, C2H5CH=CHCOOH, C5:1, N-3 trans, Cis-alpha,beta-penteneoic acid, e-2-Pentencarbonsaeure, Pent-2t-ensaeure, trans-2-Pentenate, trans-2-Pentenic acid, trans-2-Pentenoate, trans-2-Pentenoic acid, trans-a,b-Penteneoate, trans-a,b-Penteneoic acid, trans-alpha,beta-Penteneoate, trans-alpha,beta-Penteneoic acid, trans-Pent-2-ensaeure, trans-α,β-penteneoate, trans-α,β-penteneoic acid, (2E)-2-Pentenoate, trans-Α,β-penteneoate, trans-Α,β-penteneoic acid, 2-Pentenoate, (2Z)-Pent-2-enoic acid, (Z)-2-Pentenoic acid, 2-Ene-vpa, 2-N-Propyl-2-pentenoic acid, C2H5CH=chcooh, cis-alpha,beta-Penteneoic acid, b-Ethyl acrylate, b-Ethyl acrylic acid, beta-Ethyl acrylate, Β-ethyl acrylate, Β-ethyl acrylic acid, Pent-2-enoic acid, (e)-isomer, Pent-2-enoic acid, 2-pentenoic acid |
| Substituent Name | Unsaturated fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(=O)O |
| Compound Name | Pent-2-enoic 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 | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+ |
| Smiles | CC/C=C/C(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Straight chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112