Ethyl hydrogen adipate
PubChem CID: 12295
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| Compound Synonyms | Adipic acid monoethyl ester, 626-86-8, 6-Ethoxy-6-oxohexanoic acid, Monoethyl adipate, Ethyl hydrogen adipate, Hexanedioic acid, monoethyl ester, Monoethyl hexanedioate, Monoethyladipic acid ester, ADIPIC ACID, MONOETHYL ESTER, MFCD00004419, Hexanoic acid, monoethyl ester, Hexanedioic acid, 1-ethyl ester, Mono-ethyl adipate, Monoethyl Hexanedioate, NSC 8877, MonoethylAdipate, NSC 8877, EINECS 210-966-7, BRN 1769469, 1,6-Hexandioic Acid Ethyl Ester, 6-Ethoxy-6-oxohexanoic Acid, , AI3-11210, Ethyl Hydrogen Adipate, Ethyl Hydrogen Hexanedioate, Monoethyl Adipate, , Hexanedioic Acid Monoethyl Ester, 1,4-Butanedicarboxylic Acid Monoethyl Ester, , Mono ethyl adipate, 2-ethylhexanedioate, 6-Ethoxy-6-oxohexanoicacid, Ethyl adipate monethyl ester, adipic acid mono ethyl ester, 6-eEhoxy-6-oxohexanoic acid, SCHEMBL391807, 6-ethoxy-6-keto-hexanoic acid, 6-Ethoxy-6-oxohexanoic acid #, Hexanedioic Acid Monoethyl Ester, DTXSID70862319, Hexane dioic acid monoethyl ester, NSC8877, Adipic acid monoethyl ester, 97%, NSC-8877, GEO-00054, AKOS005254558, CS-W020587, SY036142, DB-054245, A1223, A8664, NS00043547, Q17325224, 210-966-7, 9J6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)CCCCC=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethoxy-6-oxohexanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O4 |
| Inchi Key | UZNLHJCCGYKCIL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | monoethyl adipate |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, COC(C)=O |
| Compound Name | Ethyl hydrogen adipate |
| Exact Mass | 174.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.19 |
| 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/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10) |
| Smiles | CCOC(=O)CCCCC(=O)O |
| 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 Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933