About (3S,4S)-3,4-dimethyloxetan-2-one
(3S,4S)-3,4-dimethyloxetan-2-one (PubChem CID 12501630) has the molecular formula C5H8O2
and a molecular weight of 100.12 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethyloxetan-2-one.
Molecular Properties
| Compound Name | (3S,4S)-3,4-dimethyloxetan-2-one |
|---|
| PubChem CID | 12501630 |
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| Molecular Formula | C5H8O2 |
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| Molecular Weight | 100.12 g/mol |
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| Exact Mass | 100.05 |
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| IUPAC Name | (3S,4S)-3,4-dimethyloxetan-2-one |
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| SMILES | C[C@@H]1OC(=O)[C@H]1C |
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| InChI | InChI=1S/C5H8O2/c1-3-4(2)7-5(3)6/h3-4H,1-2H3/t3-,4-/m0/s1 |
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| InChIKey | IABBAPSDOJPBAF-IMJSIDKUSA-N |
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| XLogP | 0.57 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 100.12 |
| LogP ≤ 5 | 0.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'four_member_lactones', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S,4S)-3,4-dimethyloxetan-2-one?
The IUPAC name of (3S,4S)-3,4-dimethyloxetan-2-one (CID 12501630) is (3S,4S)-3,4-dimethyloxetan-2-one.
What is the SMILES notation for (3S,4S)-3,4-dimethyloxetan-2-one?
The canonical SMILES for (3S,4S)-3,4-dimethyloxetan-2-one is C[C@@H]1OC(=O)[C@H]1C.
What is the InChIKey of (3S,4S)-3,4-dimethyloxetan-2-one?
The InChIKey is IABBAPSDOJPBAF-IMJSIDKUSA-N. The full InChI is InChI=1S/C5H8O2/c1-3-4(2)7-5(3)6/h3-4H,1-2H3/t3-,4-/m0/s1.
What are the key properties of (3S,4S)-3,4-dimethyloxetan-2-one?
(3S,4S)-3,4-dimethyloxetan-2-one has a molecular weight of 100.12 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethyloxetan-2-one is sourced from PubChem (CID 12501630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).