2-hydroperoxybutane

C4H10O2 — CID 10154001

IUPAC2-hydroperoxybutane
SMILESCCC(C)OO
InChIInChI=1S/C4H10O2/c1-3-4(2)6-5/h4-5H,3H2,1-2H3
InChIKeySPQMVUPFYWDFCB-UHFFFAOYSA-N
MW90.12 g/mol
LogP1.27
Rot. Bonds2

About 2-hydroperoxybutane

2-hydroperoxybutane (PubChem CID 10154001) has the molecular formula C4H10O2 and a molecular weight of 90.12 g/mol. Its IUPAC name is 2-hydroperoxybutane.

Molecular Properties

Compound Name2-hydroperoxybutane
PubChem CID10154001
Molecular FormulaC4H10O2
Molecular Weight90.12 g/mol
Exact Mass90.07
IUPAC Name2-hydroperoxybutane
SMILESCCC(C)OO
InChIInChI=1S/C4H10O2/c1-3-4(2)6-5/h4-5H,3H2,1-2H3
InChIKeySPQMVUPFYWDFCB-UHFFFAOYSA-N
XLogP1.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.12
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hydroperoxybutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxybutane?
The IUPAC name of 2-hydroperoxybutane (CID 10154001) is 2-hydroperoxybutane.
What is the SMILES notation for 2-hydroperoxybutane?
The canonical SMILES for 2-hydroperoxybutane is CCC(C)OO.
What is the InChIKey of 2-hydroperoxybutane?
The InChIKey is SPQMVUPFYWDFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2/c1-3-4(2)6-5/h4-5H,3H2,1-2H3.
What are the key properties of 2-hydroperoxybutane?
2-hydroperoxybutane has a molecular weight of 90.12 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxybutane is sourced from PubChem (CID 10154001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).