1-hydroperoxyperoxyperoxy-4-methylpentane

C6H14O6 — CID 87065309

IUPAC1-hydroperoxyperoxyperoxy-4-methylpentane
SMILESCC(C)CCCOOOOOO
InChIInChI=1S/C6H14O6/c1-6(2)4-3-5-8-10-12-11-9-7/h6-7H,3-5H2,1-2H3
InChIKeyHACJRSODYIQYDT-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.64
Rot. Bonds8

About 1-hydroperoxyperoxyperoxy-4-methylpentane

1-hydroperoxyperoxyperoxy-4-methylpentane (PubChem CID 87065309) has the molecular formula C6H14O6 and a molecular weight of 182.17 g/mol. Its IUPAC name is 1-hydroperoxyperoxyperoxy-4-methylpentane.

Molecular Properties

Compound Name1-hydroperoxyperoxyperoxy-4-methylpentane
PubChem CID87065309
Molecular FormulaC6H14O6
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Name1-hydroperoxyperoxyperoxy-4-methylpentane
SMILESCC(C)CCCOOOOOO
InChIInChI=1S/C6H14O6/c1-6(2)4-3-5-8-10-12-11-9-7/h6-7H,3-5H2,1-2H3
InChIKeyHACJRSODYIQYDT-UHFFFAOYSA-N
XLogP1.64
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.64
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-4-methylpentane?
The IUPAC name of 1-hydroperoxyperoxyperoxy-4-methylpentane (CID 87065309) is 1-hydroperoxyperoxyperoxy-4-methylpentane.
What is the SMILES notation for 1-hydroperoxyperoxyperoxy-4-methylpentane?
The canonical SMILES for 1-hydroperoxyperoxyperoxy-4-methylpentane is CC(C)CCCOOOOOO.
What is the InChIKey of 1-hydroperoxyperoxyperoxy-4-methylpentane?
The InChIKey is HACJRSODYIQYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6/c1-6(2)4-3-5-8-10-12-11-9-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-hydroperoxyperoxyperoxy-4-methylpentane?
1-hydroperoxyperoxyperoxy-4-methylpentane has a molecular weight of 182.17 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxyperoxyperoxy-4-methylpentane is sourced from PubChem (CID 87065309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).