3-hydroperoxy-1-methoxy-3-methylbutane

C6H14O3 — CID 134882741

IUPAC3-hydroperoxy-1-methoxy-3-methylbutane
SMILESCOCCC(C)(C)OO
InChIInChI=1S/C6H14O3/c1-6(2,9-7)4-5-8-3/h7H,4-5H2,1-3H3
InChIKeyMYYRLUPEMZHWLS-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.29
Rot. Bonds4

About 3-hydroperoxy-1-methoxy-3-methylbutane

3-hydroperoxy-1-methoxy-3-methylbutane (PubChem CID 134882741) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is 3-hydroperoxy-1-methoxy-3-methylbutane.

Molecular Properties

Compound Name3-hydroperoxy-1-methoxy-3-methylbutane
PubChem CID134882741
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Name3-hydroperoxy-1-methoxy-3-methylbutane
SMILESCOCCC(C)(C)OO
InChIInChI=1S/C6H14O3/c1-6(2,9-7)4-5-8-3/h7H,4-5H2,1-3H3
InChIKeyMYYRLUPEMZHWLS-UHFFFAOYSA-N
XLogP1.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.29
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 3-hydroperoxy-1-methoxy-3-methylbutane?
The IUPAC name of 3-hydroperoxy-1-methoxy-3-methylbutane (CID 134882741) is 3-hydroperoxy-1-methoxy-3-methylbutane.
What is the SMILES notation for 3-hydroperoxy-1-methoxy-3-methylbutane?
The canonical SMILES for 3-hydroperoxy-1-methoxy-3-methylbutane is COCCC(C)(C)OO.
What is the InChIKey of 3-hydroperoxy-1-methoxy-3-methylbutane?
The InChIKey is MYYRLUPEMZHWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-6(2,9-7)4-5-8-3/h7H,4-5H2,1-3H3.
What are the key properties of 3-hydroperoxy-1-methoxy-3-methylbutane?
3-hydroperoxy-1-methoxy-3-methylbutane has a molecular weight of 134.18 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-1-methoxy-3-methylbutane is sourced from PubChem (CID 134882741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).