Piperic acid
PubChem CID: 5370536
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| Compound Synonyms | Piperic acid, (E,E)-piperic acid, 136-72-1, Piperonic acid, Piperinic Acid, Piperic acid (E,E)-form, 5-(3,4-Methylenedioxyphenyl)-2,4-pentadienoic acid, (E,E)-Piperonic Acid, GFG3FLA9UR, UNII-GFG3FLA9UR, (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid, trans,trans-piperinic acid, (2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienoic acid, CHEBI:37316, NSC129538, PIPERIC ACID [MI], NSC-129538, PIPERIC ACID, (E,E)-, 2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)-, (E,E)-, DTXSID801016979, (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid, EINECS 226-118-4, (E,E)-5-(3,4-METHYLENEDIOXYPHENYL)-2,4-PENTADIENOIC ACID, 2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)-, Piperic acid, 8CI, NSC 129538, Piperic acid (8CI), 5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoic acid, (2E,4E)-, AI3-41572, SR-01000309042, Piperinsaure, 5-Benzo[1,3]dioxol-5-yl-penta-2,4-dienoic acid, 5-(1,3-Benzenedioxol-5-yl)-2,4-pentadienoic acid, 9CI, (2E,4Z)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid, SCHEMBL447578, CHEMBL332122, DTXCID70911139, BDBM50381226, CCG-37574, NCI129538, 2, 5-(1,3-benzodioxol-5-yl)-, AKOS005084354, FP27067, HY-121909, CS-0083655, NS00007553, G66860, EN300-7461567, 1X-0937, AR-683/43419846, Q1111585, SR-01000309042-1, SR-01000309042-2, 5-(Benzo[d][1,3]dioxol-5-yl)penta-2,4-dienoicacid, (2E,4E)-5-(1,3-dioxaindan-5-yl)penta-2,4-dienoic acid, 2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)-(9CI), 5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoic acid, 97%, (2E,4Z)-5-(2H-1,3-Benzodioxol-5-yl)penta-2,4-dienoate, (2E,4E)-5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoic acid, (E,E)-Piperonic acid, Piperinic acid, 226-118-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC=O)/C=C/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Inchi Key | RHBGITBPARBDPH-ZPUQHVIOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 5-(3,4-methylenedioxyphenyl)2,4-pentadienoic acid |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C=C/C(=O)O, c1cOCO1 |
| Compound Name | Piperic acid |
| Exact Mass | 218.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 218.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+ |
| Smiles | C1OC2=C(O1)C=C(C=C2)/C=C/C=C/C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729