2-(hydroperoxymethoxy)propane

C4H10O3 — CID 171037586

IUPAC2-(hydroperoxymethoxy)propane
SMILESCC(C)OCOO
InChIInChI=1S/C4H10O3/c1-4(2)6-3-7-5/h4-5H,3H2,1-2H3
InChIKeyXAIOBZKYYXEBOF-UHFFFAOYSA-N
MW106.12 g/mol
LogP0.86
Rot. Bonds3

About 2-(hydroperoxymethoxy)propane

2-(hydroperoxymethoxy)propane (PubChem CID 171037586) has the molecular formula C4H10O3 and a molecular weight of 106.12 g/mol. Its IUPAC name is 2-(hydroperoxymethoxy)propane.

Molecular Properties

Compound Name2-(hydroperoxymethoxy)propane
PubChem CID171037586
Molecular FormulaC4H10O3
Molecular Weight106.12 g/mol
Exact Mass106.06
IUPAC Name2-(hydroperoxymethoxy)propane
SMILESCC(C)OCOO
InChIInChI=1S/C4H10O3/c1-4(2)6-3-7-5/h4-5H,3H2,1-2H3
InChIKeyXAIOBZKYYXEBOF-UHFFFAOYSA-N
XLogP0.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.12
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

Methane, methoxy-isopropoxy
CID 524896
Isopropoxymethanol
CID 91833
Ethoxyisopropoxymethane
CID 524893
(Isopropoxymethoxy)methanol
CID 113552
Propan-2-yloxymethanediol
CID 5242566
Hydroxy propan-2-yl carbonate
CID 10129940
2-(Methoxymethoxy)butane
CID 13587652
Pentan-3-yloxymethanol
CID 20591601
2-(Methylperoxymethoxy)propane
CID 20597805
Butan-2-yloxymethanol
CID 21020570
2-(Ethylperoxymethoxy)butane
CID 21334094
2-(Methylperoxymethoxy)butane
CID 21334100

Frequently Asked Questions

What is the IUPAC name of 2-(hydroperoxymethoxy)propane?
The IUPAC name of 2-(hydroperoxymethoxy)propane (CID 171037586) is 2-(hydroperoxymethoxy)propane.
What is the SMILES notation for 2-(hydroperoxymethoxy)propane?
The canonical SMILES for 2-(hydroperoxymethoxy)propane is CC(C)OCOO.
What is the InChIKey of 2-(hydroperoxymethoxy)propane?
The InChIKey is XAIOBZKYYXEBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3/c1-4(2)6-3-7-5/h4-5H,3H2,1-2H3.
What are the key properties of 2-(hydroperoxymethoxy)propane?
2-(hydroperoxymethoxy)propane has a molecular weight of 106.12 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroperoxymethoxy)propane is sourced from PubChem (CID 171037586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).