ISOPROPYL ACETATE
CNP0234567.0 · C5H10O2 · View on COCONUT ↗
Identifiers
| Name | ISOPROPYL ACETATE |
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| IUPAC Name | isopropyl acetate |
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| COCONUT ID | CNP0234567.0 |
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| CAS | 108-21-4 |
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| InChIKey | JMMWKPVZQRWMSS-UHFFFAOYSA-N |
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| InChI | InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3 |
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| SMILES | CC(=O)OC(C)C |
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Properties
| Molecular Formula | C5H10O2 |
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| Molecular Weight | 102.13 |
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| Exact Mass | 102.06808 |
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| Log P (ALogP) | 0.96 |
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| TPSA | 26.30 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.46 |
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| NP-likeness | 0.37 |
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Classification
| NP Pathway | Fatty acids |
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| NP Superclass | Fatty esters |
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| NP Class | Wax monoesters |
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| Chemical Superclass | Organic acids and derivatives |
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| Chemical Class | Carboxylic acids and derivatives |
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| Chemical Subclass | Carboxylic acid derivatives |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
