Dimethyl 2,7-dimethyloct-4-enedioate
PubChem CID: 71332292
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| Compound Synonyms | 100315-85-3, BVURTTHGMDWYFM-UHFFFAOYSA-N, 2,7-Dimethyl-4-octenedioic acid, dimethyl ester, 4-Octenedioic acid, 2,7-dimethyl-, 1,8-dimethyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | COC=O)CCC=CCCC=O)OC)))C))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl 2,7-dimethyloct-4-enedioate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O4 |
| Inchi Key | BVURTTHGMDWYFM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2,7-dimethyl-oct-4-enedioic-acid |
| Esol Class | Soluble |
| Functional Groups | CC=CC, COC(C)=O |
| Compound Name | Dimethyl 2,7-dimethyloct-4-enedioate |
| Exact Mass | 228.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 228.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O4/c1-9(11(13)15-3)7-5-6-8-10(2)12(14)16-4/h5-6,9-10H,7-8H2,1-4H3 |
| Smiles | CC(CC=CCC(C)C(=O)OC)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279