2-(3-ormyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid
PubChem CID: 188234
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| Compound Synonyms | SCHEMBL509396, 2-[3-formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid, 3-Formyl-3,4-dihydro-5-(methoxycarbonyl)-2-methyl-2H-pyran-4-acetic acid, 9CI, CHEBI:174252, 2-(3-ormyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Isolated from olives (Olea europaea) leaves and fruits. Elenaic acid is found in many foods, some of which are herbs and spices, olive, fats and oils, and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid |
| Nih Violation | True |
| Class | Carboxylic acids and derivatives |
| Xlogp | -0.4 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Dicarboxylic acids and derivatives |
| Molecular Formula | C11H14O6 |
| Inchi Key | MQFAJBBHEYTHKF-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-Formyl-3,4-dihydro-5-(methoxycarbonyl)-2-methyl-2H-pyran-4-acetic acid, 9CI, Elenolic acid, Elenaate, 3-Formyl-3,4-dihydro-5-(methoxycarbonyl)-2-methyl-2H-pyran-4-acetic acid, 9ci, 2-[3-Formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetate |
| Compound Name | 2-(3-ormyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid |
| Kingdom | Organic compounds |
| Exact Mass | 242.079 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 242.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 242.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14) |
| Smiles | CC1C(C(C(=CO1)C(=O)OC)CC(=O)O)C=O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dicarboxylic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all