About ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane
ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane (PubChem CID 159317832) has the molecular formula C30H50O6
and a molecular weight of 506.72 g/mol. Its IUPAC name is ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane.
Molecular Properties
| Compound Name | ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane |
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| PubChem CID | 159317832 |
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| Molecular Formula | C30H50O6 |
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| Molecular Weight | 506.72 g/mol |
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| Exact Mass | 506.36 |
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| IUPAC Name | ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane |
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| SMILES | CC(C)C1(C)CO1.CC(C)C1CO1.CC(C)C1OC1c1ccccc1.CCOC(=O)C1OC1C(C)C |
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| InChI | InChI=1S/C11H14O.C8H14O3.C6H12O.C5H10O/c1-8(2)10-11(12-10)9-6-4-3-5-7-9;1-4-10-8(9)7-6(11-7)5(2)3;1-5(2)6(3)4-7-6;1-4(2)5-3-6-5/h3-8,10-11H,1-2H3;5-7H,4H2,1-3H3;5H,4H2,1-3H3;4-5H,3H2,1-2H3 |
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| InChIKey | LDJHFEAIDKWOMV-UHFFFAOYSA-N |
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| XLogP | 6.23 |
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| TPSA | 76.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.72 |
| LogP ≤ 5 | 6.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane?
The IUPAC name of ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane (CID 159317832) is ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane.
What is the SMILES notation for ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane?
The canonical SMILES for ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane is CC(C)C1(C)CO1.CC(C)C1CO1.CC(C)C1OC1c1ccccc1.CCOC(=O)C1OC1C(C)C.
What is the InChIKey of ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane?
The InChIKey is LDJHFEAIDKWOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C8H14O3.C6H12O.C5H10O/c1-8(2)10-11(12-10)9-6-4-3-5-7-9;1-4-10-8(9)7-6(11-7)5(2)3;1-5(2)6(3)4-7-6;1-4(2)5-3-6-5/h3-8,10-11H,1-2H3;5-7H,4H2,1-3H3;5H,4H2,1-3H3;4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane?
ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane has a molecular weight of 506.72 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propan-2-yloxirane-2-carboxylate;2-methyl-2-propan-2-yloxirane;2-phenyl-3-propan-2-yloxirane;2-propan-2-yloxirane is sourced from PubChem (CID 159317832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).