1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane

C13H28O — CID 169305886

IUPAC1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane
SMILES[2H]C([2H])([2H])C(C)(CC(C)(C)C)OCC(C)(C)C
InChIInChI=1S/C13H28O/c1-11(2,3)9-13(7,8)14-10-12(4,5)6/h9-10H2,1-8H3/i7D3
InChIKeyWATQFUUAFZQXEQ-UKDQJQFQSA-N
MW203.38 g/mol
LogP4.26
Rot. Bonds4

About 1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane

1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane (PubChem CID 169305886) has the molecular formula C13H28O and a molecular weight of 203.38 g/mol. Its IUPAC name is 1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane.

Molecular Properties

Compound Name1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane
PubChem CID169305886
Molecular FormulaC13H28O
Molecular Weight203.38 g/mol
Exact Mass203.23
IUPAC Name1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane
SMILES[2H]C([2H])([2H])C(C)(CC(C)(C)C)OCC(C)(C)C
InChIInChI=1S/C13H28O/c1-11(2,3)9-13(7,8)14-10-12(4,5)6/h9-10H2,1-8H3/i7D3
InChIKeyWATQFUUAFZQXEQ-UKDQJQFQSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane?
The IUPAC name of 1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane (CID 169305886) is 1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane.
What is the SMILES notation for 1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane?
The canonical SMILES for 1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane is [2H]C([2H])([2H])C(C)(CC(C)(C)C)OCC(C)(C)C.
What is the InChIKey of 1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane?
The InChIKey is WATQFUUAFZQXEQ-UKDQJQFQSA-N. The full InChI is InChI=1S/C13H28O/c1-11(2,3)9-13(7,8)14-10-12(4,5)6/h9-10H2,1-8H3/i7D3.
What are the key properties of 1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane?
1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane has a molecular weight of 203.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trideuterio-2-(2,2-dimethylpropoxy)-2,4,4-trimethylpentane is sourced from PubChem (CID 169305886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).