Isoamyl Laurate
PubChem CID: 61386
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isoamyl laurate, 6309-51-9, 3-METHYLBUTYL DODECANOATE, Isopentyl laurate, Isopentyl dodecanoate, Dodecanoic acid, 3-methylbutyl ester, Lauric acid, isopentyl ester, Isoamyl dodecanoate, Isopentyl dodecylate, Lauric Acid Isoamyl Ester, iso-Amyl n-dodecanoate, Isoamyl laurate (natural), UNII-M1SLX00M3M, M1SLX00M3M, FEMA No. 2077, EINECS 228-626-1, NSC 42577, NSC-42577, AI3-32001, ISOAMYL LAURATE [FHFI], DTXSID3064221, CHEBI:87343, EC 228-626-1, ISOAMYLLAURATE, MFCD00048429, 3-methyl-1-butyl laurate, Isoamyl laurate, >=97%, Lauric Acid Isopentyl Ester, SCHEMBL120186, ISOAMYL LAURATE [INCI], DTXCID9043641, FEMA 2077, NSC42577, Lauric acid, isopentyl ester (8CI), LMFA07010759, AKOS025402732, HY-W127542, LS-14616, DB-054406, CS-0185768, L0014, NS00003409, A10910, Q27159546 |
|---|---|
| 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 | CCCCCCCCCCCC=O)OCCCC)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl dodecanoate |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVKRIDSRWFEQME-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9411764705882352 |
| Logs | -6.562 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.689 |
| Synonyms | 3-Methylbutyl dodecanoate, Dodecanoic acid, 3-methylbutyl ester, FEMA 2077, Iso-amyl n-dodecanoate, Isoamyl dodecanoate, Isoamyl laurate, Isopentyl dodecanoate, Isopentyl dodecylate, Isopentyl laurate, Lauric acid, isopentyl ester, Lauric acid, isopentyl ester (8CI), Isoamyl lauric acid, Isopentyl lauric acid, 3-Methylbutyl dodecanoic acid, iso-Amyl N-dodecanoate, Lauric acid, isopentyl ester (8ci), isoamyl laurate |
| Substituent Name | Fatty acid ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isoamyl Laurate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.5 |
| 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 | -4.9398333999999995 |
| Inchi | InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3 |
| Smiles | CCCCCCCCCCCC(=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 Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698610 - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.998720 - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all