1,1,1-trichloro-2-methylpropan-2-olate

C4H6Cl3O- — CID 135020991

IUPAC1,1,1-trichloro-2-methylpropan-2-olate
SMILESCC(C)([O-])C(Cl)(Cl)Cl
InChIInChI=1S/C4H6Cl3O/c1-3(2,8)4(5,6)7/h1-2H3/q-1
InChIKeyKIXHKVAOZSOKPO-UHFFFAOYSA-N
MW176.45 g/mol
LogP1.50
Rot. Bonds

About 1,1,1-trichloro-2-methylpropan-2-olate

1,1,1-trichloro-2-methylpropan-2-olate (PubChem CID 135020991) has the molecular formula C4H6Cl3O- and a molecular weight of 176.45 g/mol. Its IUPAC name is 1,1,1-trichloro-2-methylpropan-2-olate.

Molecular Properties

Compound Name1,1,1-trichloro-2-methylpropan-2-olate
PubChem CID135020991
Molecular FormulaC4H6Cl3O-
Molecular Weight176.45 g/mol
Exact Mass174.95
IUPAC Name1,1,1-trichloro-2-methylpropan-2-olate
SMILESCC(C)([O-])C(Cl)(Cl)Cl
InChIInChI=1S/C4H6Cl3O/c1-3(2,8)4(5,6)7/h1-2H3/q-1
InChIKeyKIXHKVAOZSOKPO-UHFFFAOYSA-N
XLogP1.50
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.45
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Chlorobutanol
CID 5977
2,2-Dichloro-3,3-dimethyloxirane
CID 18674606
1,1,1-Trichloro-2-methoxy-2-methylpropane
CID 14399470
(1,1,1-Trichloro-2-methylpropan-2-yl)oxidanium
CID 143794497
CID 53627469
CID 53627469
Methane;1,1,1-trichloro-2-methylpropan-2-ol
CID 112756325
CID 136077034
CID 136077034

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-2-methylpropan-2-olate?
The IUPAC name of 1,1,1-trichloro-2-methylpropan-2-olate (CID 135020991) is 1,1,1-trichloro-2-methylpropan-2-olate.
What is the SMILES notation for 1,1,1-trichloro-2-methylpropan-2-olate?
The canonical SMILES for 1,1,1-trichloro-2-methylpropan-2-olate is CC(C)([O-])C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-2-methylpropan-2-olate?
The InChIKey is KIXHKVAOZSOKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl3O/c1-3(2,8)4(5,6)7/h1-2H3/q-1.
What are the key properties of 1,1,1-trichloro-2-methylpropan-2-olate?
1,1,1-trichloro-2-methylpropan-2-olate has a molecular weight of 176.45 g/mol, XLogP of 1.50, 0 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-methylpropan-2-olate is sourced from PubChem (CID 135020991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).