About benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate (PubChem CID 163916374) has the molecular formula C35H52O8
and a molecular weight of 600.79 g/mol. Its IUPAC name is benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate.
Molecular Properties
| Compound Name | benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate |
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| PubChem CID | 163916374 |
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| Molecular Formula | C35H52O8 |
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| Molecular Weight | 600.79 g/mol |
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| Exact Mass | 600.37 |
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| IUPAC Name | benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate |
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| SMILES | CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.CCC(C)C(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C12H16O3.C12H16O2.C11H20O3/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;1-4-9(3)10(12)14-8-11(5-2)6-13-7-11/h5-8,13H,4H2,1-3H3;4-8,10H,3,9H2,1-2H3;9H,4-8H2,1-3H3 |
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| InChIKey | QWPFAURAAVUWDW-UHFFFAOYSA-N |
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| XLogP | 7.51 |
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| TPSA | 108.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.79 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
The IUPAC name of benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate (CID 163916374) is benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
The canonical SMILES for benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.CCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
The InChIKey is QWPFAURAAVUWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C12H16O2.C11H20O3/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;1-4-9(3)10(12)14-8-11(5-2)6-13-7-11/h5-8,13H,4H2,1-3H3;4-8,10H,3,9H2,1-2H3;9H,4-8H2,1-3H3.
What are the key properties of benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate has a molecular weight of 600.79 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 163916374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).