Butyl Gallate
PubChem CID: 14128
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| Compound Synonyms | BUTYL GALLATE, 1083-41-6, Butyl 3,4,5-trihydroxybenzoate, Progallin butyl, n-Butyl gallate, Gallic acid, butyl ester, Gallic acid n-butyl ester, Benzoic acid, 3,4,5-trihydroxy-, butyl ester, Butylester kyseliny gallove, EINECS 214-107-7, NSC 33956, BRN 3032709, UNII-67HZ41U710, NSC-33956, DTXSID40148490, 4-10-00-02004 (Beilstein Handbook Reference), NSC33956, butyl 3,4,5-tris(oxidanyl)benzoate, 67HZ41U710, Butylester kyseliny gallove [Czech], BUTYL gallic acid, Gallic Acid Butyl Ester, n-Butyl gallate - 92%, SCHEMBL35913, CBDivE_013159, CHEMBL494005, DTXCID1070981, HMS1577L19, BDBM50280382, MFCD00016432, AKOS015914064, CCG-305745, FB71027, Benzoic acid,4,5-trihydroxy-, butyl ester, DB-040824, G0186, NS00023498, D90725, Q27264133, n-Butyl-3,4,5-trihydroxybenzoate, Butyl 3,4,5-trihydroxybenzoate, NF0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCOC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P03372 |
| Iupac Name | butyl 3,4,5-trihydroxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XOPOEBVTQYAOSV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | n-butyl gallate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Butyl Gallate |
| Exact Mass | 226.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 226.23 |
| 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/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3 |
| Smiles | CCCCOC(=O)C1=CC(=C(C(=C1)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Leea Indica (Plant) Rel Props:Reference:ISBN:9770972795006