Dodecanoic acid, 2-ethylhexyl ester
PubChem CID: 89309
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| Compound Synonyms | 2-Ethylhexyl laurate, 20292-08-4, Dodecanoic acid, 2-ethylhexyl ester, 2-Ethylhexyl dodecanoate, ETHYLHEXYL LAURATE, UNII-8J6M396U72, DUB LAO, EINECS 243-697-9, PASTELL 2H12, 8J6M396U72, AEC ETHYLHEXYL LAURATE, (2-ETHYLHEXYL)DODECANOATE, DTXSID50864937, EC 243-697-9, (+/-)-ETHYLHEXYL LAURATE, ETHYLHEXYL LAURATE, (+/-)-, LAURIC ACID, 2-ETHYLHEXYL ESTER, Dodecanoic acid,2-ethylhexyl ester, SCHEMBL55305, DTXCID00813399, ETHYLHEXYL LAURATE [INCI], DODECANOIC ACID 2-ETHYLHEXYL ESTER, NS00005977, Q27270620 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCC=O)OCCCCCC))))CC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylhexyl dodecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H40O2 |
| Inchi Key | LWLRMRFJCCMNML-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | 2-ethylhexyl laurate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Dodecanoic acid, 2-ethylhexyl ester |
| Exact Mass | 312.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 312.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H40O2/c1-4-7-9-10-11-12-13-14-15-17-20(21)22-18-19(6-3)16-8-5-2/h19H,4-18H2,1-3H3 |
| Smiles | CCCCCCCCCCCC(=O)OCC(CC)CCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Arbutus Unedo (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644105