About 2-methylhex-5-ene-2,3-diol
2-methylhex-5-ene-2,3-diol (PubChem CID 57057917) has the molecular formula C7H14O2
and a molecular weight of 130.19 g/mol. Its IUPAC name is 2-methylhex-5-ene-2,3-diol.
Molecular Properties
| Compound Name | 2-methylhex-5-ene-2,3-diol |
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| PubChem CID | 57057917 |
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| Molecular Formula | C7H14O2 |
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| Molecular Weight | 130.19 g/mol |
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| Exact Mass | 130.10 |
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| IUPAC Name | 2-methylhex-5-ene-2,3-diol |
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| SMILES | C=CCC(O)C(C)(C)O |
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| InChI | InChI=1S/C7H14O2/c1-4-5-6(8)7(2,3)9/h4,6,8-9H,1,5H2,2-3H3 |
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| InChIKey | USKCERUYSVMCJG-UHFFFAOYSA-N |
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| XLogP | 0.69 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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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 | 130.19 |
| LogP ≤ 5 | 0.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methylhex-5-ene-2,3-diol?
The IUPAC name of 2-methylhex-5-ene-2,3-diol (CID 57057917) is 2-methylhex-5-ene-2,3-diol.
What is the SMILES notation for 2-methylhex-5-ene-2,3-diol?
The canonical SMILES for 2-methylhex-5-ene-2,3-diol is C=CCC(O)C(C)(C)O.
What is the InChIKey of 2-methylhex-5-ene-2,3-diol?
The InChIKey is USKCERUYSVMCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-5-6(8)7(2,3)9/h4,6,8-9H,1,5H2,2-3H3.
What are the key properties of 2-methylhex-5-ene-2,3-diol?
2-methylhex-5-ene-2,3-diol has a molecular weight of 130.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-5-ene-2,3-diol is sourced from PubChem (CID 57057917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).