ethane;4-(hydroperoxymethyl)oxane

C8H18O3 — CID 145333672

IUPACethane;4-(hydroperoxymethyl)oxane
SMILESCC.OOCC1CCOCC1
InChIInChI=1S/C6H12O3.C2H6/c7-9-5-6-1-3-8-4-2-6;1-2/h6-7H,1-5H2;1-2H3
InChIKeyVJQPQUDZDUMWEU-UHFFFAOYSA-N
MW162.23 g/mol
LogP1.93
Rot. Bonds2

About ethane;4-(hydroperoxymethyl)oxane

ethane;4-(hydroperoxymethyl)oxane (PubChem CID 145333672) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is ethane;4-(hydroperoxymethyl)oxane.

Molecular Properties

Compound Nameethane;4-(hydroperoxymethyl)oxane
PubChem CID145333672
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Nameethane;4-(hydroperoxymethyl)oxane
SMILESCC.OOCC1CCOCC1
InChIInChI=1S/C6H12O3.C2H6/c7-9-5-6-1-3-8-4-2-6;1-2/h6-7H,1-5H2;1-2H3
InChIKeyVJQPQUDZDUMWEU-UHFFFAOYSA-N
XLogP1.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of ethane;4-(hydroperoxymethyl)oxane?
The IUPAC name of ethane;4-(hydroperoxymethyl)oxane (CID 145333672) is ethane;4-(hydroperoxymethyl)oxane.
What is the SMILES notation for ethane;4-(hydroperoxymethyl)oxane?
The canonical SMILES for ethane;4-(hydroperoxymethyl)oxane is CC.OOCC1CCOCC1.
What is the InChIKey of ethane;4-(hydroperoxymethyl)oxane?
The InChIKey is VJQPQUDZDUMWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C2H6/c7-9-5-6-1-3-8-4-2-6;1-2/h6-7H,1-5H2;1-2H3.
What are the key properties of ethane;4-(hydroperoxymethyl)oxane?
ethane;4-(hydroperoxymethyl)oxane has a molecular weight of 162.23 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(hydroperoxymethyl)oxane is sourced from PubChem (CID 145333672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).