Dioctyl adipate
PubChem CID: 31271
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| Compound Synonyms | Dioctyl adipate, 123-79-5, Dioctyl hexanedioate, Di-n-octyl adipate, Hexanedioic acid, 1,6-dioctyl ester, Hexanedioic acid, dioctyl ester, Dicaprylyl adipate, Adipic acid, dioctyl ester, 1,6-dioctyl hexanedioate, NSC 16201, 2BD76YG9SI, NSC-16201, Adiimoll DO, HSDB 366, EINECS 204-652-9, UNII-2BD76YG9SI, AI3-17824, SCHEMBL15509, Dioctyl ester hexanedioic acid, Hexanedioic acid dioctyl ester, Adipic acid, bis-n-octyl ester, DTXSID2021606, FEMA NO. 4476, DIOCTYL ADIPATE [WHO-DD], Dioctyl ester of hexanedioic acid, CHEBI:168986, DI-N-OCTYL ADIPATE [HSDB], NSC16201, BBL010773, LMFA07010840, MFCD00072258, STK584146, AKOS005507485, AS-62479, DA-72792, HY-116242, CS-0064487, NS00019406, H10660, Q4731704 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCOC=O)CCCCC=O)OCCCCCCCC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Fatty acyls |
| Description | Food additive [Goodscents] |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dioctyl hexanedioate |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H42O4 |
| Inchi Key | NEHDRDVHPTWWFG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 21.0 |
| State | Liquid |
| Synonyms | Dioctyl hexanedioate, Dioctyl hexanedioic acid, dioctyl hexanedioate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Dioctyl adipate |
| Kingdom | Organic compounds |
| Exact Mass | 370.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 370.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3 |
| Smiles | CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 2. Outgoing r'ship
FOUND_INto/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419