Ethyl methyl terephthalate
PubChem CID: 596033
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| Compound Synonyms | ethyl methyl terephthalate, 22163-52-6, 1,4-Benzenedicarboxylic acid, ethyl methyl ester, 1-ETHYL 4-METHYL BENZENE-1,4-DICARBOXYLATE, 1,4-Benzenedicarboxylic acid 1-ethyl 4-methyl ester, 4-O-ethyl 1-O-methyl benzene-1,4-dicarboxylate, Methyl ethyl terephthalate, MFCD06204313, 1I7OES0DLI, Ethyl methyl p-benzenedicarboxylate, 1,4-Benzenedicarboxylic acid, 1-ethyl 4-methyl ester, Terephthalic acid, ethyl methyl ester, ethylmethylterephthalate, UNII-1I7OES0DLI, SCHEMBL4444431, DTXSID60344336, SGPZSOQUJLFTMQ-UHFFFAOYSA-N, 1-Ethyl 4-methyl terephthalate #, XAA16352, AKOS028108694, p-methoxycarbonylbenzoic acid ethyl ester, AS-58676, SY243410, CS-0059909, NS00112912, A11771 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCOC=O)cccccc6))C=O)OC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-O-ethyl 1-O-methyl benzene-1,4-dicarboxylate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SGPZSOQUJLFTMQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | ethylmethyl terephthalate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Ethyl methyl terephthalate |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H12O4/c1-3-15-11(13)9-6-4-8(5-7-9)10(12)14-2/h4-7H,3H2,1-2H3 |
| Smiles | CCOC(=O)C1=CC=C(C=C1)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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