About 3-methyl(2,3-11C2)but-1-ene-1,1-diol
3-methyl(2,3-11C2)but-1-ene-1,1-diol (PubChem CID 89150203) has the molecular formula C5H10O2
and a molecular weight of 100.13 g/mol. Its IUPAC name is 3-methyl(2,3-11C2)but-1-ene-1,1-diol.
Molecular Properties
| Compound Name | 3-methyl(2,3-11C2)but-1-ene-1,1-diol |
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| PubChem CID | 89150203 |
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| Molecular Formula | C5H10O2 |
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| Molecular Weight | 100.13 g/mol |
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| Exact Mass | 100.09 |
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| IUPAC Name | 3-methyl(2,3-11C2)but-1-ene-1,1-diol |
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| SMILES | C[11CH](C)[11CH]=C(O)O |
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| InChI | InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h3-4,6-7H,1-2H3/i3-1,4-1 |
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| InChIKey | NLJSOOYMEWHJJJ-QNGFNXCSSA-N |
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| XLogP | 1.60 |
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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 | 1 |
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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 | 100.13 |
| LogP ≤ 5 | 1.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl(2,3-11C2)but-1-ene-1,1-diol?
The IUPAC name of 3-methyl(2,3-11C2)but-1-ene-1,1-diol (CID 89150203) is 3-methyl(2,3-11C2)but-1-ene-1,1-diol.
What is the SMILES notation for 3-methyl(2,3-11C2)but-1-ene-1,1-diol?
The canonical SMILES for 3-methyl(2,3-11C2)but-1-ene-1,1-diol is C[11CH](C)[11CH]=C(O)O.
What is the InChIKey of 3-methyl(2,3-11C2)but-1-ene-1,1-diol?
The InChIKey is NLJSOOYMEWHJJJ-QNGFNXCSSA-N. The full InChI is InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h3-4,6-7H,1-2H3/i3-1,4-1.
What are the key properties of 3-methyl(2,3-11C2)but-1-ene-1,1-diol?
3-methyl(2,3-11C2)but-1-ene-1,1-diol has a molecular weight of 100.13 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl(2,3-11C2)but-1-ene-1,1-diol is sourced from PubChem (CID 89150203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).