acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol

C8H15Br3O4 — CID 71341461

IUPACacetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol
SMILESCC(=O)O.CC(C)(C)OC(O)C(Br)(Br)Br
InChIInChI=1S/C6H11Br3O2.C2H4O2/c1-5(2,3)11-4(10)6(7,8)9;1-2(3)4/h4,10H,1-3H3;1H3,(H,3,4)
InChIKeyLUDWUOXUYXBAMA-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.05
Rot. Bonds1

About acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol

acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol (PubChem CID 71341461) has the molecular formula C8H15Br3O4 and a molecular weight of 414.92 g/mol. Its IUPAC name is acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol.

Molecular Properties

Compound Nameacetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol
PubChem CID71341461
Molecular FormulaC8H15Br3O4
Molecular Weight414.92 g/mol
Exact Mass411.85
IUPAC Nameacetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol
SMILESCC(=O)O.CC(C)(C)OC(O)C(Br)(Br)Br
InChIInChI=1S/C6H11Br3O2.C2H4O2/c1-5(2,3)11-4(10)6(7,8)9;1-2(3)4/h4,10H,1-3H3;1H3,(H,3,4)
InChIKeyLUDWUOXUYXBAMA-UHFFFAOYSA-N
XLogP3.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetaldehyde
CID 87848931
2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 71350127
acetic acid;methanetriol
CID 174483633
2,2,2-tribromo-1-methoxyethanol
CID 13096273
acetic acid;ruthenium
CID 175502908
bis[(2-methylpropan-2-yl)oxy]methanol
CID 121276629
(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane
CID 162307611
acetic acid;tin(2+);dichloride
CID 163897744
acetic acid
CID 158444727
acetic acid;tert-butyl-λ2-stannane
CID 173132610
2-bromo-2-methylpropanoic acid
CID 159388254
2-methyl-2-propan-2-yloxypropane;propan-2-ol
CID 88729747

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol?
The IUPAC name of acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol (CID 71341461) is acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol.
What is the SMILES notation for acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol?
The canonical SMILES for acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol is CC(=O)O.CC(C)(C)OC(O)C(Br)(Br)Br.
What is the InChIKey of acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol?
The InChIKey is LUDWUOXUYXBAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Br3O2.C2H4O2/c1-5(2,3)11-4(10)6(7,8)9;1-2(3)4/h4,10H,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol?
acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol has a molecular weight of 414.92 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol is sourced from PubChem (CID 71341461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).