3-methyl-4-propan-2-ylperoxybutan-1-ol

C8H18O3 — CID 143964937

IUPAC3-methyl-4-propan-2-ylperoxybutan-1-ol
SMILESCC(CCO)COOC(C)C
InChIInChI=1S/C8H18O3/c1-7(2)11-10-6-8(3)4-5-9/h7-9H,4-6H2,1-3H3
InChIKeyXZUMCPXLUFFXSJ-UHFFFAOYSA-N
MW162.23 g/mol
LogP1.36
Rot. Bonds6

About 3-methyl-4-propan-2-ylperoxybutan-1-ol

3-methyl-4-propan-2-ylperoxybutan-1-ol (PubChem CID 143964937) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is 3-methyl-4-propan-2-ylperoxybutan-1-ol.

Molecular Properties

Compound Name3-methyl-4-propan-2-ylperoxybutan-1-ol
PubChem CID143964937
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name3-methyl-4-propan-2-ylperoxybutan-1-ol
SMILESCC(CCO)COOC(C)C
InChIInChI=1S/C8H18O3/c1-7(2)11-10-6-8(3)4-5-9/h7-9H,4-6H2,1-3H3
InChIKeyXZUMCPXLUFFXSJ-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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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Related Compounds

(3S)-4-methoxy-3-methylbutan-1-ol
CID 87593216
2-methyl-1-propan-2-ylperoxypropane
CID 123988980
(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-ol
CID 86735110
3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol
CID 163028107
4-fluoro-3-methylbutan-1-ol
CID 22000521
3-methyldecane-1,10-diol
CID 22596513
3,7-dimethyloctan-1-ol
CID 7792
3-methyl-6-sulfanylhexan-1-ol
CID 87063689
carbanide;2-methylbutane-1,4-diol;titanium(2+)
CID 134981469
3,7-dimethyloctan-1-ol;ethanol
CID 175190567
(3S)-7-chloro-3-methylheptan-1-ol
CID 139766847
(3S)-3-methylnonacosan-1-ol
CID 10836783

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propan-2-ylperoxybutan-1-ol?
The IUPAC name of 3-methyl-4-propan-2-ylperoxybutan-1-ol (CID 143964937) is 3-methyl-4-propan-2-ylperoxybutan-1-ol.
What is the SMILES notation for 3-methyl-4-propan-2-ylperoxybutan-1-ol?
The canonical SMILES for 3-methyl-4-propan-2-ylperoxybutan-1-ol is CC(CCO)COOC(C)C.
What is the InChIKey of 3-methyl-4-propan-2-ylperoxybutan-1-ol?
The InChIKey is XZUMCPXLUFFXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-7(2)11-10-6-8(3)4-5-9/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-methyl-4-propan-2-ylperoxybutan-1-ol?
3-methyl-4-propan-2-ylperoxybutan-1-ol has a molecular weight of 162.23 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propan-2-ylperoxybutan-1-ol is sourced from PubChem (CID 143964937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).