Dimethyl terephthalate
PubChem CID: 8441
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| Compound Synonyms | DIMETHYL TEREPHTHALATE, 120-61-6, Dimethyl p-phthalate, Dimethyl 4-phthalate, 1,4-Benzenedicarboxylic acid, dimethyl ester, Di-Me terephthalate, Dimethyl 1,4-benzenedicarboxylate, Dimethyl p-benzenedicarboxylate, dimethyl benzene-1,4-dicarboxylate, Terephthalic Acid Dimethyl Ester, Terephthalic acid, dimethyl ester, Methyl 4-carbomethoxybenzoate, Methyl p-(methoxycarbonyl)benzoate, NCI-C50055, NSC 3503, 1,4-Benzenedicarboxylic acid, 1,4-dimethyl ester, CCRIS 266, Terephthalic acid methyl ester, Terephthalate, dimethyl, Methyl 4-(carbomethoxy)benzoate, HSDB 2580, UNII-IKZ2470UNV, 1,4-Benzenedicarboxylic acid dimethyl ester, EINECS 204-411-8, MFCD00008440, 1,4-dimethyl benzene-1,4-dicarboxylate, DTXSID0020498, Dimethylester kyseliny tereftalove [Czech], AI3-02246, di-methyl terephthalate, NSC-3503, DIMETYHL TEREPHTHALATE, IKZ2470UNV, DTXCID60498, Dimethyl ester of 1,4-benzenedicarboxylic acid, CHEBI:156286, EC 204-411-8, Terephthalic acid, bis-methyl ester, DIMETHYL TEREPHTHALATE [HSDB], dimethylterephthalate, 1,4-BENZENEDICARBOXYLIC ACID DIMETHYL ESTERWI, CAS-120-61-6, dimethyl terphthalate, DIMETHYLESTER KYSELINY TEREFTALOVE (CZECH), TEREPHTHALIC ACID DIMETHYL ESTER (D6), DiMe terephthalate, Dimethyl pphthalate, Dimethyl 4phthalate, dimethyl terephtalate, Di-me terephthalic acid, Dimethyl p-phthalic acid, Dimethyl 4-phthalic acid, dimethyl terephthalic acid, Methyl 4carbomethoxybenzoate, terephthalate dimethyl ester, WLN: 1OVR DVO1, TimTec1_001016, Dimethyl pbenzenedicarboxylate, SCHEMBL23600, terephtalic acid dimethylester, Terephthalate, dimethyl ester, terephthalic acid dimethylester, CHEMBL1870757, Dimethyl 1,4benzenedicarboxylate, Methyl p(methoxycarbonyl)benzoate, Methyl 4-carbomethoxybenzoic acid, NSC3503, Dimethyl p-benzenedicarboxylic acid, HMS1536O04, HY-Y0383, Tox21_202268, Tox21_300139, STL453626, Dimethyl 1,4-benzenedicarboxylic acid, AKOS008902273, Methyl p-(methoxycarbonyl)benzoic acid, FD62599, 1,4-Benzenedicarboxylate dimethyl ester, NCGC00164075-01, NCGC00164075-02, NCGC00164075-03, NCGC00164075-04, NCGC00254036-01, NCGC00259817-01, AS-12906, SY010818, Dimethyl terephthalate, analytical standard, 1,4Benzenedicarboxylic acid, dimethyl ester, 1,4-Dimethyl benzene-1,4-dicarboxylic acid, benzene-1,4-dicarboxylic acid dimethyl ester, CS-0015109, NS00002929, T0015, TEREPHTHALIC ACID DIMETHYL ESTER [MI], 1,4-Benzenedicarboxylate, 1,4-dimethyl ester, EN300-15446, 1,4Benzenedicarboxylic acid, 1,4dimethyl ester, Dimethyl terephthalate, purum, >=99.0% (GC), Dimethyl terephthalate, ReagentPlus(R), >=99%, AQ-776/41343666, Q421276, BRD-K35424448-001-01-4, Dimethyl terephthalate, Vetec(TM) reagent grade, 98%, Z16251478, F0001-0330, Dimethyl terephthalate, Standard for quantitative NMR, TraceCERT(R), 1,4-BENZENEDICARBOXYLIC ACID DIMETHYL ESTER (TEREPHTHALATEDIMETHYLESTER), 204-411-8 |
|---|---|
| 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 | Simple phenolic acids |
| Deep Smiles | COC=O)cccccc6))C=O)OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 192.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10828, P05412 |
| Iupac Name | dimethyl benzene-1,4-dicarboxylate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WOZVHXUHUFLZGK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dimethyl terephthalate, dimethyl-terephthalate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Dimethyl terephthalate |
| Exact Mass | 194.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 194.18 |
| 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/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3 |
| Smiles | COC(=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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