2-hydroperoxy-2-methylbut-3-en-1-ol

C5H10O3 — CID 15782744

IUPAC2-hydroperoxy-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)OO
InChIInChI=1S/C5H10O3/c1-3-5(2,4-6)8-7/h3,6-7H,1,4H2,2H3
InChIKeyQTGGFXPTAQEODO-UHFFFAOYSA-N
MW118.13 g/mol
LogP0.41
Rot. Bonds3

About 2-hydroperoxy-2-methylbut-3-en-1-ol

2-hydroperoxy-2-methylbut-3-en-1-ol (PubChem CID 15782744) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 2-hydroperoxy-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name2-hydroperoxy-2-methylbut-3-en-1-ol
PubChem CID15782744
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name2-hydroperoxy-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)OO
InChIInChI=1S/C5H10O3/c1-3-5(2,4-6)8-7/h3,6-7H,1,4H2,2H3
InChIKeyQTGGFXPTAQEODO-UHFFFAOYSA-N
XLogP0.41
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-hydroperoxy-2-methylbut-3-en-1-ol?
The IUPAC name of 2-hydroperoxy-2-methylbut-3-en-1-ol (CID 15782744) is 2-hydroperoxy-2-methylbut-3-en-1-ol.
What is the SMILES notation for 2-hydroperoxy-2-methylbut-3-en-1-ol?
The canonical SMILES for 2-hydroperoxy-2-methylbut-3-en-1-ol is C=CC(C)(CO)OO.
What is the InChIKey of 2-hydroperoxy-2-methylbut-3-en-1-ol?
The InChIKey is QTGGFXPTAQEODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-3-5(2,4-6)8-7/h3,6-7H,1,4H2,2H3.
What are the key properties of 2-hydroperoxy-2-methylbut-3-en-1-ol?
2-hydroperoxy-2-methylbut-3-en-1-ol has a molecular weight of 118.13 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-methylbut-3-en-1-ol is sourced from PubChem (CID 15782744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).