2-hydroperoxy-4-methylhexane

C7H16O2 — CID 174465795

IUPAC2-hydroperoxy-4-methylhexane
SMILESCCC(C)CC(C)OO
InChIInChI=1S/C7H16O2/c1-4-6(2)5-7(3)9-8/h6-8H,4-5H2,1-3H3
InChIKeySLXXGGKZGKGOKQ-UHFFFAOYSA-N
MW132.20 g/mol
LogP2.30
Rot. Bonds4

About 2-hydroperoxy-4-methylhexane

2-hydroperoxy-4-methylhexane (PubChem CID 174465795) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is 2-hydroperoxy-4-methylhexane.

Molecular Properties

Compound Name2-hydroperoxy-4-methylhexane
PubChem CID174465795
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name2-hydroperoxy-4-methylhexane
SMILESCCC(C)CC(C)OO
InChIInChI=1S/C7H16O2/c1-4-6(2)5-7(3)9-8/h6-8H,4-5H2,1-3H3
InChIKeySLXXGGKZGKGOKQ-UHFFFAOYSA-N
XLogP2.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-hydroperoxy-4-methylhexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane
CID 59874861
3,5-dimethylheptane;ethane
CID 172617343
3,5-dimethylheptane;ethane;methanol;propane
CID 176685880
(4S)-2,4-dimethylhexane
CID 22810193
[(2R,4R,6R,8R)-4,6,8-trimethyldecan-2-yl] formate
CID 10988024
butan-2-one;2-hydroperoxybutane
CID 162156312
(5S)-3-ethyl-5-methylheptane
CID 59094044
2,4-dimethylhexane;propane
CID 143348383
(4R)-2,4-dimethylhexane;methane
CID 157133469
(3S)-1-amino-3-methylpentan-1-ol
CID 89066496
3,5-dimethylheptane;3,4-dimethylhexane;3,6-dimethyloctane
CID 161182355
(2S,4R,6R,8R,10R)-2,4,6,8,10-pentamethyldodecan-1-ol
CID 54763066

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-4-methylhexane?
The IUPAC name of 2-hydroperoxy-4-methylhexane (CID 174465795) is 2-hydroperoxy-4-methylhexane.
What is the SMILES notation for 2-hydroperoxy-4-methylhexane?
The canonical SMILES for 2-hydroperoxy-4-methylhexane is CCC(C)CC(C)OO.
What is the InChIKey of 2-hydroperoxy-4-methylhexane?
The InChIKey is SLXXGGKZGKGOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2/c1-4-6(2)5-7(3)9-8/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-hydroperoxy-4-methylhexane?
2-hydroperoxy-4-methylhexane has a molecular weight of 132.20 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-4-methylhexane is sourced from PubChem (CID 174465795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).