(1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate

C6H6Br6O3 — CID 59927307

IUPAC(1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate
SMILESCOC(=O)OC(C)(C(Br)(Br)Br)C(Br)(Br)Br
InChIInChI=1S/C6H6Br6O3/c1-4(5(7,8)9,6(10,11)12)15-3(13)14-2/h1-2H3
InChIKeyJKOHUDBWLAFZMU-UHFFFAOYSA-N
MW605.53 g/mol
LogP5.21
Rot. Bonds1

About (1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate

(1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate (PubChem CID 59927307) has the molecular formula C6H6Br6O3 and a molecular weight of 605.53 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate
PubChem CID59927307
Molecular FormulaC6H6Br6O3
Molecular Weight605.53 g/mol
Exact Mass599.54
IUPAC Name(1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate
SMILESCOC(=O)OC(C)(C(Br)(Br)Br)C(Br)(Br)Br
InChIInChI=1S/C6H6Br6O3/c1-4(5(7,8)9,6(10,11)12)15-3(13)14-2/h1-2H3
InChIKeyJKOHUDBWLAFZMU-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate?
The IUPAC name of (1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate (CID 59927307) is (1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate.
What is the SMILES notation for (1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate?
The canonical SMILES for (1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate is COC(=O)OC(C)(C(Br)(Br)Br)C(Br)(Br)Br.
What is the InChIKey of (1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate?
The InChIKey is JKOHUDBWLAFZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Br6O3/c1-4(5(7,8)9,6(10,11)12)15-3(13)14-2/h1-2H3.
What are the key properties of (1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate?
(1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate has a molecular weight of 605.53 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate is sourced from PubChem (CID 59927307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).