bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate

C8H16Cl6O3 — CID 5284505

IUPACbis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate
SMILESCC(C)(O)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl.O
InChIInChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2
InChIKeyWRWLCXJYIMRJIN-UHFFFAOYSA-N
MW372.93 g/mol
LogP3.43
Rot. Bonds

About bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate

bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate (PubChem CID 5284505) has the molecular formula C8H16Cl6O3 and a molecular weight of 372.93 g/mol. Its IUPAC name is bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate.

Molecular Properties

Compound Namebis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate
PubChem CID5284505
Molecular FormulaC8H16Cl6O3
Molecular Weight372.93 g/mol
Exact Mass369.92
IUPAC Namebis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate
SMILESCC(C)(O)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl.O
InChIInChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2
InChIKeyWRWLCXJYIMRJIN-UHFFFAOYSA-N
XLogP3.43
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.93
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate?
The IUPAC name of bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate (CID 5284505) is bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate.
What is the SMILES notation for bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate?
The canonical SMILES for bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate is CC(C)(O)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl.O.
What is the InChIKey of bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate?
The InChIKey is WRWLCXJYIMRJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2.
What are the key properties of bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate?
bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate has a molecular weight of 372.93 g/mol, XLogP of 3.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate is sourced from PubChem (CID 5284505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).