About (3R,4S)-3,4-dihydroxyhexanal
(3R,4S)-3,4-dihydroxyhexanal (PubChem CID 59992906) has the molecular formula C6H12O3
and a molecular weight of 132.16 g/mol. Its IUPAC name is (3R,4S)-3,4-dihydroxyhexanal.
Molecular Properties
| Compound Name | (3R,4S)-3,4-dihydroxyhexanal |
|---|
| PubChem CID | 59992906 |
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| Molecular Formula | C6H12O3 |
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| Molecular Weight | 132.16 g/mol |
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| Exact Mass | 132.08 |
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| IUPAC Name | (3R,4S)-3,4-dihydroxyhexanal |
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| SMILES | CC[C@H](O)[C@H](O)CC=O |
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| InChI | InChI=1S/C6H12O3/c1-2-5(8)6(9)3-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6+/m0/s1 |
|---|
| InChIKey | XGMWDUCCXLWUCY-NTSWFWBYSA-N |
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| XLogP | -0.29 |
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| TPSA | 57.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 132.16 |
| LogP ≤ 5 | -0.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R,4S)-3,4-dihydroxyhexanal?
The IUPAC name of (3R,4S)-3,4-dihydroxyhexanal (CID 59992906) is (3R,4S)-3,4-dihydroxyhexanal.
What is the SMILES notation for (3R,4S)-3,4-dihydroxyhexanal?
The canonical SMILES for (3R,4S)-3,4-dihydroxyhexanal is CC[C@H](O)[C@H](O)CC=O.
What is the InChIKey of (3R,4S)-3,4-dihydroxyhexanal?
The InChIKey is XGMWDUCCXLWUCY-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H12O3/c1-2-5(8)6(9)3-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6+/m0/s1.
What are the key properties of (3R,4S)-3,4-dihydroxyhexanal?
(3R,4S)-3,4-dihydroxyhexanal has a molecular weight of 132.16 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dihydroxyhexanal is sourced from PubChem (CID 59992906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).