4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride

C6H11ClO — CID 169438694

IUPAC4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride
SMILES[2H]C([2H])([2H])C(CC(=O)Cl)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H11ClO/c1-6(2,3)4-5(7)8/h4H2,1-3H3/i1D3,2D3,3D3
InChIKeyBUTKIHRNYUEGKB-GQALSZNTSA-N
MW143.66 g/mol
LogP2.19
Rot. Bonds1

About 4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride

4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride (PubChem CID 169438694) has the molecular formula C6H11ClO and a molecular weight of 143.66 g/mol. Its IUPAC name is 4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride.

Molecular Properties

Compound Name4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride
PubChem CID169438694
Molecular FormulaC6H11ClO
Molecular Weight143.66 g/mol
Exact Mass143.11
IUPAC Name4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride
SMILES[2H]C([2H])([2H])C(CC(=O)Cl)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H11ClO/c1-6(2,3)4-5(7)8/h4H2,1-3H3/i1D3,2D3,3D3
InChIKeyBUTKIHRNYUEGKB-GQALSZNTSA-N
XLogP2.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.66
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride?
The IUPAC name of 4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride (CID 169438694) is 4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride.
What is the SMILES notation for 4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride?
The canonical SMILES for 4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride is [2H]C([2H])([2H])C(CC(=O)Cl)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride?
The InChIKey is BUTKIHRNYUEGKB-GQALSZNTSA-N. The full InChI is InChI=1S/C6H11ClO/c1-6(2,3)4-5(7)8/h4H2,1-3H3/i1D3,2D3,3D3.
What are the key properties of 4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride?
4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride has a molecular weight of 143.66 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride is sourced from PubChem (CID 169438694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).