2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid

C10H18O4 — CID 46780948

IUPAC2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid
SMILES[2H]C([2H])([2H])C1(C(=O)O)COC(C(C)(C)C)OC1
InChIInChI=1S/C10H18O4/c1-9(2,3)8-13-5-10(4,6-14-8)7(11)12/h8H,5-6H2,1-4H3,(H,11,12)/i4D3
InChIKeyKTTYIKKAGVPDJZ-GKOSEXJESA-N
MW205.27 g/mol
LogP1.50
Rot. Bonds2

About 2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid

2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid (PubChem CID 46780948) has the molecular formula C10H18O4 and a molecular weight of 205.27 g/mol. Its IUPAC name is 2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid
PubChem CID46780948
Molecular FormulaC10H18O4
Molecular Weight205.27 g/mol
Exact Mass205.14
IUPAC Name2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid
SMILES[2H]C([2H])([2H])C1(C(=O)O)COC(C(C)(C)C)OC1
InChIInChI=1S/C10H18O4/c1-9(2,3)8-13-5-10(4,6-14-8)7(11)12/h8H,5-6H2,1-4H3,(H,11,12)/i4D3
InChIKeyKTTYIKKAGVPDJZ-GKOSEXJESA-N
XLogP1.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid (CID 46780948) is 2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid is [2H]C([2H])([2H])C1(C(=O)O)COC(C(C)(C)C)OC1.
What is the InChIKey of 2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid?
The InChIKey is KTTYIKKAGVPDJZ-GKOSEXJESA-N. The full InChI is InChI=1S/C10H18O4/c1-9(2,3)8-13-5-10(4,6-14-8)7(11)12/h8H,5-6H2,1-4H3,(H,11,12)/i4D3.
What are the key properties of 2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid?
2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid has a molecular weight of 205.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 46780948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).