1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane

C8H15Cl3O — CID 59551347

IUPAC1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
SMILESCC(C)(C)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H15Cl3O/c1-6(2,3)12-7(4,5)8(9,10)11/h1-5H3
InChIKeyAOSBQVPWCGXKAZ-UHFFFAOYSA-N
MW233.57 g/mol
LogP3.95
Rot. Bonds1

About 1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane

1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane (PubChem CID 59551347) has the molecular formula C8H15Cl3O and a molecular weight of 233.57 g/mol. Its IUPAC name is 1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane.

Molecular Properties

Compound Name1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
PubChem CID59551347
Molecular FormulaC8H15Cl3O
Molecular Weight233.57 g/mol
Exact Mass232.02
IUPAC Name1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
SMILESCC(C)(C)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H15Cl3O/c1-6(2,3)12-7(4,5)8(9,10)11/h1-5H3
InChIKeyAOSBQVPWCGXKAZ-UHFFFAOYSA-N
XLogP3.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
The IUPAC name of 1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane (CID 59551347) is 1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane.
What is the SMILES notation for 1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
The canonical SMILES for 1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane is CC(C)(C)OC(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
The InChIKey is AOSBQVPWCGXKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl3O/c1-6(2,3)12-7(4,5)8(9,10)11/h1-5H3.
What are the key properties of 1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane has a molecular weight of 233.57 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-2-methyl-2-[(2-methylpropan-2-yl)oxy]propane is sourced from PubChem (CID 59551347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).