3-hydroperoxy-1-methoxy-4,4-dimethylhexane

C9H20O3 — CID 21133632

IUPAC3-hydroperoxy-1-methoxy-4,4-dimethylhexane
SMILESCCC(C)(C)C(CCOC)OO
InChIInChI=1S/C9H20O3/c1-5-9(2,3)8(12-10)6-7-11-4/h8,10H,5-7H2,1-4H3
InChIKeyNYUXVQXNRZTZEC-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.32
Rot. Bonds6

About 3-hydroperoxy-1-methoxy-4,4-dimethylhexane

3-hydroperoxy-1-methoxy-4,4-dimethylhexane (PubChem CID 21133632) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-hydroperoxy-1-methoxy-4,4-dimethylhexane.

Molecular Properties

Compound Name3-hydroperoxy-1-methoxy-4,4-dimethylhexane
PubChem CID21133632
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name3-hydroperoxy-1-methoxy-4,4-dimethylhexane
SMILESCCC(C)(C)C(CCOC)OO
InChIInChI=1S/C9H20O3/c1-5-9(2,3)8(12-10)6-7-11-4/h8,10H,5-7H2,1-4H3
InChIKeyNYUXVQXNRZTZEC-UHFFFAOYSA-N
XLogP2.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.32
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-4,4-dimethylhexane?
The IUPAC name of 3-hydroperoxy-1-methoxy-4,4-dimethylhexane (CID 21133632) is 3-hydroperoxy-1-methoxy-4,4-dimethylhexane.
What is the SMILES notation for 3-hydroperoxy-1-methoxy-4,4-dimethylhexane?
The canonical SMILES for 3-hydroperoxy-1-methoxy-4,4-dimethylhexane is CCC(C)(C)C(CCOC)OO.
What is the InChIKey of 3-hydroperoxy-1-methoxy-4,4-dimethylhexane?
The InChIKey is NYUXVQXNRZTZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-5-9(2,3)8(12-10)6-7-11-4/h8,10H,5-7H2,1-4H3.
What are the key properties of 3-hydroperoxy-1-methoxy-4,4-dimethylhexane?
3-hydroperoxy-1-methoxy-4,4-dimethylhexane has a molecular weight of 176.26 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-1-methoxy-4,4-dimethylhexane is sourced from PubChem (CID 21133632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).