1-hydroperoxyperoxyperoxy-3-methylbutane

C5H12O6 — CID 87414081

IUPAC1-hydroperoxyperoxyperoxy-3-methylbutane
SMILESCC(C)CCOOOOOO
InChIInChI=1S/C5H12O6/c1-5(2)3-4-7-9-11-10-8-6/h5-6H,3-4H2,1-2H3
InChIKeyVMXCNHIYQUBNJP-UHFFFAOYSA-N
MW168.14 g/mol
LogP1.25
Rot. Bonds7

About 1-hydroperoxyperoxyperoxy-3-methylbutane

1-hydroperoxyperoxyperoxy-3-methylbutane (PubChem CID 87414081) has the molecular formula C5H12O6 and a molecular weight of 168.14 g/mol. Its IUPAC name is 1-hydroperoxyperoxyperoxy-3-methylbutane.

Molecular Properties

Compound Name1-hydroperoxyperoxyperoxy-3-methylbutane
PubChem CID87414081
Molecular FormulaC5H12O6
Molecular Weight168.14 g/mol
Exact Mass168.06
IUPAC Name1-hydroperoxyperoxyperoxy-3-methylbutane
SMILESCC(C)CCOOOOOO
InChIInChI=1S/C5H12O6/c1-5(2)3-4-7-9-11-10-8-6/h5-6H,3-4H2,1-2H3
InChIKeyVMXCNHIYQUBNJP-UHFFFAOYSA-N
XLogP1.25
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.14
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-hydroperoxyperoxyperoxy-3-methylbutane?
The IUPAC name of 1-hydroperoxyperoxyperoxy-3-methylbutane (CID 87414081) is 1-hydroperoxyperoxyperoxy-3-methylbutane.
What is the SMILES notation for 1-hydroperoxyperoxyperoxy-3-methylbutane?
The canonical SMILES for 1-hydroperoxyperoxyperoxy-3-methylbutane is CC(C)CCOOOOOO.
What is the InChIKey of 1-hydroperoxyperoxyperoxy-3-methylbutane?
The InChIKey is VMXCNHIYQUBNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6/c1-5(2)3-4-7-9-11-10-8-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-hydroperoxyperoxyperoxy-3-methylbutane?
1-hydroperoxyperoxyperoxy-3-methylbutane has a molecular weight of 168.14 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxyperoxyperoxy-3-methylbutane is sourced from PubChem (CID 87414081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).