1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol

C9H18O3 — CID 54071159

IUPAC1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol
SMILESC/C=C(\C)COOCC(O)CC
InChIInChI=1S/C9H18O3/c1-4-8(3)6-11-12-7-9(10)5-2/h4,9-10H,5-7H2,1-3H3/b8-4+
InChIKeyNPAVGSODOHPFIJ-XBXARRHUSA-N
MW174.24 g/mol
LogP1.67
Rot. Bonds6

About 1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol

1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol (PubChem CID 54071159) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol.

Molecular Properties

Compound Name1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol
PubChem CID54071159
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol
SMILESC/C=C(\C)COOCC(O)CC
InChIInChI=1S/C9H18O3/c1-4-8(3)6-11-12-7-9(10)5-2/h4,9-10H,5-7H2,1-3H3/b8-4+
InChIKeyNPAVGSODOHPFIJ-XBXARRHUSA-N
XLogP1.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol
CID 54071158
1-(2-Methylprop-2-enylperoxy)butan-2-ol
CID 59088510
1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten
CID 59877429
2-Methylbut-2-ene;propane-1,2,3-triol
CID 157360494
2-Hydroperoxy-3-methylbut-3-en-1-ol;3-methylbut-2-en-1-ol
CID 157658191
2-Methylbut-2-ene;propane-1,2-diol
CID 159680297
1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol
CID 59877430

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol?
The IUPAC name of 1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol (CID 54071159) is 1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol.
What is the SMILES notation for 1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol?
The canonical SMILES for 1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol is C/C=C(\C)COOCC(O)CC.
What is the InChIKey of 1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol?
The InChIKey is NPAVGSODOHPFIJ-XBXARRHUSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-8(3)6-11-12-7-9(10)5-2/h4,9-10H,5-7H2,1-3H3/b8-4+.
What are the key properties of 1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol?
1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol has a molecular weight of 174.24 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol is sourced from PubChem (CID 54071159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).