Isoamyl decanoate
PubChem CID: 75320
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| Compound Synonyms | Isoamyl decanoate, 2306-91-4, 3-Methylbutyl decanoate, Isopentyl decanoate, Decanoic acid, 3-methylbutyl ester, n-Capric acid isoamyl ester, isoamyl caprate, iso-Amyl n-decanoate, Isoamyl decanoate (natural), Pentadecanoic acid, 3-methylbutyl ester, UNII-Z10YO60833, ISOPENTYL CAPRATE, EINECS 218-982-6, Z10YO60833, DTXSID7062320, ISOPENTYL ALCOHOL, DECANOATE, DECANOIC ACID, ISOPENTYL ESTER, 3-Methylbuthyl ester of pentadecanoic acid, Decanoic Acid Isoamyl Ester, Isopentyldecanoate, MFCD00053822, Isopentyl decanoate #, SCHEMBL334155, Isopentyl decanoate, AldrichCPR, CHEMBL4633592, DTXCID4036801, CHEBI:172090, LMFA07010758, AKOS028108498, 3-Methylbuthyl ester pentadecanoic acid, HY-W127421, BS-22073, CS-0185655, D0019, NS00020400, D89578, Q27294849 |
|---|---|
| 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 | CCCCCCCCCC=O)OCCCC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Description | Food flavouring |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762 |
| Iupac Name | 3-methylbutyl decanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDOGFYDZGUDBQY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.964 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.624 |
| Synonyms | 3-Methylbuthyl ester pentadecanoic acid, 3-Methylbutyl decanoate, Decanoic Acid, 3-methylbutyl Ester, Iso-amyl n-decanoate, Isoamyl caprate, Isoamyl decanoate, Isopentyl decanoate, Pentadecanoic acid, 3-methylbutyl ester, 3-Methylbutyl decanoic acid, Decanoic acid, 3-methylbutyl ester, iso-Amyl N-decanoate, isoamyl decanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isoamyl decanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 242.4 |
| 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 |
| Esol | -4.2174986 |
| Inchi | InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3 |
| Smiles | CCCCCCCCCC(=O)OCCC(C)C |
| Nring | 0.0 |
| 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 Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991