Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester
PubChem CID: 549297
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| Compound Synonyms | 54410-94-5, 3-methylbut-3-enyl 3-methylbutanoate, Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester, 3-Methylbut-3-enyl isovalerate, Butanoic acid, 3-methyl-, 3-methyl-3-butenyl ester, EINECS 259-156-5, 3-Methyl-3-butenyl isovalerate, DTXSID3074579, 3-Methyl-3-butenyl 3-methylbutanoate, SCHEMBL3147216, DTXCID1041714, 3-Methyl-but-3-enyl isovalerate, 3-Methyl-3-butenyl 3-methylbutanoate #, 3-Methyl-3-buten-1-yl 3-methylbutanoate, DB-252534, NS00012716, 3-Methylbutanoic acid, 3-methyl-3-butenyl ester |
|---|---|
| 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 | CCCC=O)OCCC=C)C)))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbut-3-enyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYOOXFQTUDXXCL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -3.172 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.155 |
| Synonyms | 3-methyl-3-butenyl isovalerate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, COC(C)=O |
| Compound Name | Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| 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 | -2.4588624 |
| Inchi | InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3 |
| Smiles | CC(C)CC(=O)OCCC(=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 Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698374 - 2. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699150 - 4. Outgoing r'ship
FOUND_INto/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700273 - 5. Outgoing r'ship
FOUND_INto/from Juniperus Polycarpos (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700273