(4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane

C8H18O4 — CID 59874861

IUPAC(4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane
SMILESCC[C@H](C)CC(COO)COO
InChIInChI=1S/C8H18O4/c1-3-7(2)4-8(5-11-9)6-12-10/h7-10H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyAWBXRVBEHZTUHE-ZETCQYMHSA-N
MW178.23 g/mol
LogP2.02
Rot. Bonds7

About (4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane

(4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane (PubChem CID 59874861) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is (4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane.

Molecular Properties

Compound Name(4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane
PubChem CID59874861
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name(4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane
SMILESCC[C@H](C)CC(COO)COO
InChIInChI=1S/C8H18O4/c1-3-7(2)4-8(5-11-9)6-12-10/h7-10H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyAWBXRVBEHZTUHE-ZETCQYMHSA-N
XLogP2.02
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-ethyl-5-methylheptane
CID 59094044
2-hydroperoxy-4-methylhexane
CID 174465795
(2S,3S)-1-hydroperoxy-2,3-dimethylpentane
CID 59874869
dioxovanadium;3-(hydroperoxymethyl)pentane
CID 88612947
1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol
CID 142712581
(3S)-1-amino-3-methylpentan-1-ol
CID 89066496
3,5-dimethylheptane;ethane
CID 172617343
5-ethyl-7-methylnonane-1,2-diol
CID 87744088
3,5-dimethylheptane;ethane;methanol;propane
CID 176685880
(2R,4R)-4-methyl-2-propylhexan-1-ol
CID 92950667
(4S)-2,4-dimethylhexane
CID 22810193
2,3,6-trimethyloctan-4-ol
CID 115789267

Frequently Asked Questions

What is the IUPAC name of (4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane?
The IUPAC name of (4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane (CID 59874861) is (4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane.
What is the SMILES notation for (4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane?
The canonical SMILES for (4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane is CC[C@H](C)CC(COO)COO.
What is the InChIKey of (4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane?
The InChIKey is AWBXRVBEHZTUHE-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18O4/c1-3-7(2)4-8(5-11-9)6-12-10/h7-10H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane?
(4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane has a molecular weight of 178.23 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane is sourced from PubChem (CID 59874861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).