Prenyl caproate
PubChem CID: 173534
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| Compound Synonyms | Prenyl caproate, 76649-22-4, 3-Methylbut-2-enyl hexanoate, Prenyl hexanoate, Hexanoic acid, 3-methyl-2-butenyl ester, Hexanoic acid, 3-methyl-2-buten-1-yl ester, Hexanoic acid,3-methyl-2-buten-1-yl ester, 3-methylbut-2-en-1-yl hexanoate, 44Y3T9J41Z, EINECS 278-515-7, 3-Methyl-2-butenyl hexanoate, PRENYL CAPROATE [FHFI], DTXSID1072840, FEMA NO. 4204, Hexanoic acid, 3-methylbut-2-enyl ester, UNII-44Y3T9J41Z, SCHEMBL2418388, DTXCID5047908, 3-Methyl-2-butenyl hexanoate #, CHEBI:172046, AKOS006241585, NS00022765, Q27258770, 278-515-7 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCC=O)OCC=CC)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used as a food additive . |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbut-2-enyl hexanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O2 |
| Inchi Key | MUVXQQVJNUBWPF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 3-Methyl-2-butenyl hexanoate, 3-Methylbut-2-enyl hexanoate, Hexanoic acid, 3-methyl-2-buten-1-yl ester, Hexanoic acid, 3-methyl-2-butenyl ester, Hexanoic acid, 3-methylbut-2-enyl ester, Hydrocortisone caproate, Prenyl hexanoate, Prenyl caproic acid, 3-Methylbut-2-en-1-yl hexanoic acid, prenyl hexanoate‘ |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Prenyl caproate |
| Kingdom | Organic compounds |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| 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/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h8H,4-7,9H2,1-3H3 |
| Smiles | CCCCCC(=O)OCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643673