2,4-dihydroperoxybutan-2-ol

C4H10O5 — CID 133064162

IUPAC2,4-dihydroperoxybutan-2-ol
SMILESCC(O)(CCOO)OO
InChIInChI=1S/C4H10O5/c1-4(5,9-7)2-3-8-6/h5-7H,2-3H2,1H3
InChIKeyCQQVMFZIJUOOEL-UHFFFAOYSA-N
MW138.12 g/mol
LogP0.06
Rot. Bonds4

About 2,4-dihydroperoxybutan-2-ol

2,4-dihydroperoxybutan-2-ol (PubChem CID 133064162) has the molecular formula C4H10O5 and a molecular weight of 138.12 g/mol. Its IUPAC name is 2,4-dihydroperoxybutan-2-ol.

Molecular Properties

Compound Name2,4-dihydroperoxybutan-2-ol
PubChem CID133064162
Molecular FormulaC4H10O5
Molecular Weight138.12 g/mol
Exact Mass138.05
IUPAC Name2,4-dihydroperoxybutan-2-ol
SMILESCC(O)(CCOO)OO
InChIInChI=1S/C4H10O5/c1-4(5,9-7)2-3-8-6/h5-7H,2-3H2,1H3
InChIKeyCQQVMFZIJUOOEL-UHFFFAOYSA-N
XLogP0.06
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 2,4-dihydroperoxybutan-2-ol?
The IUPAC name of 2,4-dihydroperoxybutan-2-ol (CID 133064162) is 2,4-dihydroperoxybutan-2-ol.
What is the SMILES notation for 2,4-dihydroperoxybutan-2-ol?
The canonical SMILES for 2,4-dihydroperoxybutan-2-ol is CC(O)(CCOO)OO.
What is the InChIKey of 2,4-dihydroperoxybutan-2-ol?
The InChIKey is CQQVMFZIJUOOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O5/c1-4(5,9-7)2-3-8-6/h5-7H,2-3H2,1H3.
What are the key properties of 2,4-dihydroperoxybutan-2-ol?
2,4-dihydroperoxybutan-2-ol has a molecular weight of 138.12 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroperoxybutan-2-ol is sourced from PubChem (CID 133064162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).