Amyl isobutyrate
PubChem CID: 75554
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| Compound Synonyms | Amyl isobutyrate, Pentyl isobutyrate, 2445-72-9, Pentyl 2-methylpropanoate, Propanoic acid, 2-methyl-, pentyl ester, Isobutyric acid, pentyl ester, Pentyl 2-methylpropionate, 7UEX06WJZW, EINECS 219-494-6, AI3-06017, DTXSID5074341, N-PENTYL 2-METHYLPROPANOATE, 2-METHYLPROPIONIC ACID PENTYL ESTER, Propanoic acid,2-methyl-, pentyl ester, UNII-7UEX06WJZW, Amylisobutyrat, Pentyl isobutanoate, n-pentyl isobutyrate, N-Amyl iso-butyrate, 1-Pentyl isobutyrate, Pentyl 2-methylpropanoate #, SCHEMBL332803, DTXCID9037082, CHEBI:230547, AKOS006239511, DB-253795, NS00011972, Q27268865, 219-494-6 |
|---|---|
| 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 | CCCCCOC=O)CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYGGIIOLYXRSQY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.886 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.715 |
| Synonyms | amyl isobutyrate, pentyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Amyl isobutyrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 158.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5292942000000003 |
| Inchi | InChI=1S/C9H18O2/c1-4-5-6-7-11-9(10)8(2)3/h8H,4-7H2,1-3H3 |
| Smiles | CCCCCOC(=O)C(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699410 - 4. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698461 - 5. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1095