(R)-butane-1,3-diol
CNP0110972.2 · C4H10O2 · View on COCONUT ↗
Identifiers
| Name | (R)-butane-1,3-diol |
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| IUPAC Name | (3~{R})-butane-1,3-diol |
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| COCONUT ID | CNP0110972.2 |
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| CAS | 6290-03-5 |
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| InChIKey | PUPZLCDOIYMWBV-SCSAIBSYSA-N |
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| InChI | InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1 |
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| SMILES | C[C@@H](O)CCO |
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Properties
| Molecular Formula | C4H10O2 |
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| Molecular Weight | 90.12 |
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| Exact Mass | 90.06808 |
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| Log P (ALogP) | -0.25 |
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| TPSA | 40.46 |
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| H-Bond Donors / Acceptors | 2 / 2 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.49 |
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| NP-likeness | 1.64 |
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Classification
| NP Pathway | Fatty acids |
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| NP Superclass | Fatty acyls |
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| NP Class | Fatty alcohols |
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| Chemical Superclass | Organic oxygen compounds |
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| Chemical Class | Organooxygen compounds |
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| Chemical Subclass | Alcohols and polyols |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
