1-butylperoxy-2-methylpropan-1-ol

C8H18O3 — CID 87410988

IUPAC1-butylperoxy-2-methylpropan-1-ol
SMILESCCCCOOC(O)C(C)C
InChIInChI=1S/C8H18O3/c1-4-5-6-10-11-8(9)7(2)3/h7-9H,4-6H2,1-3H3
InChIKeyJLBOBUFWQGFRHG-UHFFFAOYSA-N
MW162.23 g/mol
LogP1.71
Rot. Bonds6

About 1-butylperoxy-2-methylpropan-1-ol

1-butylperoxy-2-methylpropan-1-ol (PubChem CID 87410988) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is 1-butylperoxy-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-butylperoxy-2-methylpropan-1-ol
PubChem CID87410988
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name1-butylperoxy-2-methylpropan-1-ol
SMILESCCCCOOC(O)C(C)C
InChIInChI=1S/C8H18O3/c1-4-5-6-10-11-8(9)7(2)3/h7-9H,4-6H2,1-3H3
InChIKeyJLBOBUFWQGFRHG-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butylperoxypropane-1,3-diol
CID 87926197
1-butylperoxybutane;hydrogen peroxide
CID 162033267
1-butylperoxybutane
CID 159275797
butane-2,3-diol;1-butoxybutane
CID 87169993
1-butylperoxy-1-hydroperoxybutane
CID 174403349
1-butylperoxybutane;hydrate
CID 158567350
1,1-bis(butylperoxy)-2,5-dimethylhexane
CID 87997374
3-(2-butoxyethoxy)-1-chloropropan-1-ol
CID 175308716
22-butoxydocosan-2-ol
CID 88608244
(2S)-1-butoxypropan-2-ol
CID 54289557
(2S)-2-butoxy-3-methylbutanoic acid
CID 88938476
1-butylperoxybutane;cyclooctane
CID 140991302

Frequently Asked Questions

What is the IUPAC name of 1-butylperoxy-2-methylpropan-1-ol?
The IUPAC name of 1-butylperoxy-2-methylpropan-1-ol (CID 87410988) is 1-butylperoxy-2-methylpropan-1-ol.
What is the SMILES notation for 1-butylperoxy-2-methylpropan-1-ol?
The canonical SMILES for 1-butylperoxy-2-methylpropan-1-ol is CCCCOOC(O)C(C)C.
What is the InChIKey of 1-butylperoxy-2-methylpropan-1-ol?
The InChIKey is JLBOBUFWQGFRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-4-5-6-10-11-8(9)7(2)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-butylperoxy-2-methylpropan-1-ol?
1-butylperoxy-2-methylpropan-1-ol has a molecular weight of 162.23 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylperoxy-2-methylpropan-1-ol is sourced from PubChem (CID 87410988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).