butan-2-one;2-hydroperoxybutane

C8H18O3 — CID 162156312

IUPACbutan-2-one;2-hydroperoxybutane
SMILESCCC(C)=O.CCC(C)OO
InChIInChI=1S/C4H10O2.C4H8O/c1-3-4(2)6-5;1-3-4(2)5/h4-5H,3H2,1-2H3;3H2,1-2H3
InChIKeyZLWHPYHSRCECBJ-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.26
Rot. Bonds3

About butan-2-one;2-hydroperoxybutane

butan-2-one;2-hydroperoxybutane (PubChem CID 162156312) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is butan-2-one;2-hydroperoxybutane.

Molecular Properties

Compound Namebutan-2-one;2-hydroperoxybutane
PubChem CID162156312
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Namebutan-2-one;2-hydroperoxybutane
SMILESCCC(C)=O.CCC(C)OO
InChIInChI=1S/C4H10O2.C4H8O/c1-3-4(2)6-5;1-3-4(2)5/h4-5H,3H2,1-2H3;3H2,1-2H3
InChIKeyZLWHPYHSRCECBJ-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-2-one;ethane;2-methylpropane
CID 145444223
butan-2-one;1,1-dichloroethane
CID 22157903
butan-2-one;ethyl 2-hydroxypropanoate
CID 19875658
butan-2-one;ethane
CID 158905935
bis(butan-2-one);methane
CID 160665705
butan-2-one;pentan-3-ol
CID 159181592
butan-2-yl butan-2-yloxycarbonyl carbonate
CID 11183557
di(butan-2-yloxy)alumane;pentane-2,4-dione
CID 175346513
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
butane-2,3-dione;butan-2-one
CID 158086231
butan-2-one;oxotin
CID 57474512
acetylene;butan-2-one
CID 145415849

Frequently Asked Questions

What is the IUPAC name of butan-2-one;2-hydroperoxybutane?
The IUPAC name of butan-2-one;2-hydroperoxybutane (CID 162156312) is butan-2-one;2-hydroperoxybutane.
What is the SMILES notation for butan-2-one;2-hydroperoxybutane?
The canonical SMILES for butan-2-one;2-hydroperoxybutane is CCC(C)=O.CCC(C)OO.
What is the InChIKey of butan-2-one;2-hydroperoxybutane?
The InChIKey is ZLWHPYHSRCECBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C4H8O/c1-3-4(2)6-5;1-3-4(2)5/h4-5H,3H2,1-2H3;3H2,1-2H3.
What are the key properties of butan-2-one;2-hydroperoxybutane?
butan-2-one;2-hydroperoxybutane has a molecular weight of 162.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;2-hydroperoxybutane is sourced from PubChem (CID 162156312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).