3-hydroperoxybut-3-en-2-ol

C4H8O3 — CID 54362911

IUPAC3-hydroperoxybut-3-en-2-ol
SMILESC=C(OO)C(C)O
InChIInChI=1S/C4H8O3/c1-3(5)4(2)7-6/h3,5-6H,2H2,1H3
InChIKeyUNTHOCNJQMVBRS-UHFFFAOYSA-N
MW104.11 g/mol
LogP0.37
Rot. Bonds2

About 3-hydroperoxybut-3-en-2-ol

3-hydroperoxybut-3-en-2-ol (PubChem CID 54362911) has the molecular formula C4H8O3 and a molecular weight of 104.11 g/mol. Its IUPAC name is 3-hydroperoxybut-3-en-2-ol.

Molecular Properties

Compound Name3-hydroperoxybut-3-en-2-ol
PubChem CID54362911
Molecular FormulaC4H8O3
Molecular Weight104.11 g/mol
Exact Mass104.05
IUPAC Name3-hydroperoxybut-3-en-2-ol
SMILESC=C(OO)C(C)O
InChIInChI=1S/C4H8O3/c1-3(5)4(2)7-6/h3,5-6H,2H2,1H3
InChIKeyUNTHOCNJQMVBRS-UHFFFAOYSA-N
XLogP0.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxybut-3-en-2-ol?
The IUPAC name of 3-hydroperoxybut-3-en-2-ol (CID 54362911) is 3-hydroperoxybut-3-en-2-ol.
What is the SMILES notation for 3-hydroperoxybut-3-en-2-ol?
The canonical SMILES for 3-hydroperoxybut-3-en-2-ol is C=C(OO)C(C)O.
What is the InChIKey of 3-hydroperoxybut-3-en-2-ol?
The InChIKey is UNTHOCNJQMVBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3/c1-3(5)4(2)7-6/h3,5-6H,2H2,1H3.
What are the key properties of 3-hydroperoxybut-3-en-2-ol?
3-hydroperoxybut-3-en-2-ol has a molecular weight of 104.11 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxybut-3-en-2-ol is sourced from PubChem (CID 54362911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).