3-hydroperoxy-1-methoxy-4-methylhexane

C8H18O3 — CID 21133633

IUPAC3-hydroperoxy-1-methoxy-4-methylhexane
SMILESCCC(C)C(CCOC)OO
InChIInChI=1S/C8H18O3/c1-4-7(2)8(11-9)5-6-10-3/h7-9H,4-6H2,1-3H3
InChIKeyNGFRSCULRIKQFB-UHFFFAOYSA-N
MW162.23 g/mol
LogP1.93
Rot. Bonds6

About 3-hydroperoxy-1-methoxy-4-methylhexane

3-hydroperoxy-1-methoxy-4-methylhexane (PubChem CID 21133633) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is 3-hydroperoxy-1-methoxy-4-methylhexane.

Molecular Properties

Compound Name3-hydroperoxy-1-methoxy-4-methylhexane
PubChem CID21133633
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name3-hydroperoxy-1-methoxy-4-methylhexane
SMILESCCC(C)C(CCOC)OO
InChIInChI=1S/C8H18O3/c1-4-7(2)8(11-9)5-6-10-3/h7-9H,4-6H2,1-3H3
InChIKeyNGFRSCULRIKQFB-UHFFFAOYSA-N
XLogP1.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 3-hydroperoxy-1-methoxy-4-methylhexane?
The IUPAC name of 3-hydroperoxy-1-methoxy-4-methylhexane (CID 21133633) is 3-hydroperoxy-1-methoxy-4-methylhexane.
What is the SMILES notation for 3-hydroperoxy-1-methoxy-4-methylhexane?
The canonical SMILES for 3-hydroperoxy-1-methoxy-4-methylhexane is CCC(C)C(CCOC)OO.
What is the InChIKey of 3-hydroperoxy-1-methoxy-4-methylhexane?
The InChIKey is NGFRSCULRIKQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-4-7(2)8(11-9)5-6-10-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-hydroperoxy-1-methoxy-4-methylhexane?
3-hydroperoxy-1-methoxy-4-methylhexane has a molecular weight of 162.23 g/mol, XLogP of 1.93, 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-methylhexane is sourced from PubChem (CID 21133633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).