Propanoic acid, 2-methyl-, 3-methylpentyl ester
PubChem CID: 3019777
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| Compound Synonyms | 3-Methylpentyl isobutyrate, 84254-84-2, 3-methylpentyl 2-methylpropanoate, Propanoic acid, 2-methyl-, 3-methylpentyl ester, 3-methylpentylisobutyrate, EINECS 282-529-9, Y667RGF3QW, SCHEMBL14400108, LZNMQJJPLLZBLG-UHFFFAOYSA-N, DTXSID201004512, AKOS015901465, NS00059695, Q67879603 |
|---|---|
| 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 | CCCCCOC=O)CC)C))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpentyl 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Inchi Key | LZNMQJJPLLZBLG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-methylpentyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propanoic acid, 2-methyl-, 3-methylpentyl ester |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H20O2/c1-5-9(4)6-7-12-10(11)8(2)3/h8-9H,5-7H2,1-4H3 |
| Smiles | CCC(C)CCOC(=O)C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
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