2-tert-butylperoxy-1-prop-2-enoxyethanol

C9H18O4 — CID 13111053

IUPAC2-tert-butylperoxy-1-prop-2-enoxyethanol
SMILESC=CCOC(O)COOC(C)(C)C
InChIInChI=1S/C9H18O4/c1-5-6-11-8(10)7-12-13-9(2,3)4/h5,8,10H,1,6-7H2,2-4H3
InChIKeySXUDXDRYHWLBKN-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.25
Rot. Bonds6

About 2-tert-butylperoxy-1-prop-2-enoxyethanol

2-tert-butylperoxy-1-prop-2-enoxyethanol (PubChem CID 13111053) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-tert-butylperoxy-1-prop-2-enoxyethanol.

Molecular Properties

Compound Name2-tert-butylperoxy-1-prop-2-enoxyethanol
PubChem CID13111053
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name2-tert-butylperoxy-1-prop-2-enoxyethanol
SMILESC=CCOC(O)COOC(C)(C)C
InChIInChI=1S/C9H18O4/c1-5-6-11-8(10)7-12-13-9(2,3)4/h5,8,10H,1,6-7H2,2-4H3
InChIKeySXUDXDRYHWLBKN-UHFFFAOYSA-N
XLogP1.25
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

3-(3-(Allyloxy)hydroxypropoxy)propane-1,2-diol
CID 44151794
2-[(2S)-1-fluorobut-3-en-2-yl]oxy-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 144416741
3-(3-(Allyloxy)-1-hydroxypropoxy)propane-1,2-diol
CID 3023203
3-(1-Hydroxy-1-prop-2-enoxypropan-2-yl)oxypropane-1,2-diol
CID 3024892
1-[2-(2-Prop-2-enoxyethoxy)ethoxy]ethanol
CID 19419396
1-But-3-en-2-yloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 21425842
2-(2-Ethoxyethoxy)-1-prop-2-enoxyethanol
CID 53658979
1-Allyloxy-2-(2'-butoxyethoxy) ethanol
CID 53707560
(1-Tert-butylperoxy-2-prop-2-enoxypropan-2-yl) hydrogen carbonate
CID 53861452
(1-Tert-butylperoxy-2-prop-2-enoxyethyl) hydrogen carbonate
CID 53879256
[1-(2-Methylbutan-2-ylperoxy)-2-prop-2-enoxyethyl] hydrogen carbonate
CID 53895702
1-[3-Ethoxy-3-(1-ethoxyprop-2-enoxy)propoxy]propan-2-ol
CID 53918171

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-1-prop-2-enoxyethanol?
The IUPAC name of 2-tert-butylperoxy-1-prop-2-enoxyethanol (CID 13111053) is 2-tert-butylperoxy-1-prop-2-enoxyethanol.
What is the SMILES notation for 2-tert-butylperoxy-1-prop-2-enoxyethanol?
The canonical SMILES for 2-tert-butylperoxy-1-prop-2-enoxyethanol is C=CCOC(O)COOC(C)(C)C.
What is the InChIKey of 2-tert-butylperoxy-1-prop-2-enoxyethanol?
The InChIKey is SXUDXDRYHWLBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-5-6-11-8(10)7-12-13-9(2,3)4/h5,8,10H,1,6-7H2,2-4H3.
What are the key properties of 2-tert-butylperoxy-1-prop-2-enoxyethanol?
2-tert-butylperoxy-1-prop-2-enoxyethanol has a molecular weight of 190.24 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-1-prop-2-enoxyethanol is sourced from PubChem (CID 13111053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).