3-hydroperoxyoctane

C8H18O2 — CID 22268892

IUPAC3-hydroperoxyoctane
SMILESCCCCCC(CC)OO
InChIInChI=1S/C8H18O2/c1-3-5-6-7-8(4-2)10-9/h8-9H,3-7H2,1-2H3
InChIKeyPXUMFRDGKQLDGL-UHFFFAOYSA-N
MW146.23 g/mol
LogP2.83
Rot. Bonds6

About 3-hydroperoxyoctane

3-hydroperoxyoctane (PubChem CID 22268892) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 3-hydroperoxyoctane.

Molecular Properties

Compound Name3-hydroperoxyoctane
PubChem CID22268892
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name3-hydroperoxyoctane
SMILESCCCCCC(CC)OO
InChIInChI=1S/C8H18O2/c1-3-5-6-7-8(4-2)10-9/h8-9H,3-7H2,1-2H3
InChIKeyPXUMFRDGKQLDGL-UHFFFAOYSA-N
XLogP2.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
13-hydroperoxyoctadecanoic acid
CID 86209099
3-hydroperoxyperoxytetradecane
CID 140639805
3-octan-3-yloxyoctane;phosphoric acid
CID 118002382
octadecan-3-yl dihydrogen phosphite
CID 87219240
1,1-dihydroperoxydecane
CID 54541536
3-hydroperoxyhexan-1-ol
CID 71416483
[(3S)-nonan-3-yl] acetate
CID 76967958
dioctan-3-yl butanedioate
CID 22101652
henicosan-3-yl hydrogen carbonate
CID 87300438
di(tricosan-3-yloxy)silane
CID 173236024

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxyoctane?
The IUPAC name of 3-hydroperoxyoctane (CID 22268892) is 3-hydroperoxyoctane.
What is the SMILES notation for 3-hydroperoxyoctane?
The canonical SMILES for 3-hydroperoxyoctane is CCCCCC(CC)OO.
What is the InChIKey of 3-hydroperoxyoctane?
The InChIKey is PXUMFRDGKQLDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-3-5-6-7-8(4-2)10-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-hydroperoxyoctane?
3-hydroperoxyoctane has a molecular weight of 146.23 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxyoctane is sourced from PubChem (CID 22268892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).