2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid

C8H16O2 — CID 46832539

IUPAC2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid
SMILES[2H]C([2H])(C)CC([2H])(CC([2H])([2H])C)C(=O)O
InChIInChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/i3D2,4D2,7D
InChIKeyNIJJYAXOARWZEE-VWGKVMJISA-N
MW149.24 g/mol
LogP2.29
Rot. Bonds5

About 2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid

2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid (PubChem CID 46832539) has the molecular formula C8H16O2 and a molecular weight of 149.24 g/mol. Its IUPAC name is 2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid.

Molecular Properties

Compound Name2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid
PubChem CID46832539
Molecular FormulaC8H16O2
Molecular Weight149.24 g/mol
Exact Mass149.15
IUPAC Name2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid
SMILES[2H]C([2H])(C)CC([2H])(CC([2H])([2H])C)C(=O)O
InChIInChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/i3D2,4D2,7D
InChIKeyNIJJYAXOARWZEE-VWGKVMJISA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-amino-4,4-dideuteriopentanoic acid
CID 158119315
3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid
CID 46215393
carbonic acid;propane
CID 87396872
2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid
CID 102504700
2-deuteriopropanoic acid;yttrium
CID 59959349
3,4,4-trideuterio-3-propylhexan-2-one
CID 87158687
2-amino-4,4,5,5,5-pentadeuteriopentanoic acid
CID 171036198
3-amino-2,3,3-trideuterio-2-methylpropanoic acid
CID 131869355
3-deuteriobutan-2-one;propane
CID 158792015
formic acid;2-propylpentanoic acid
CID 87531584
hydrogen peroxide;propane
CID 18348147
(2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid
CID 158059410

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid?
The IUPAC name of 2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid (CID 46832539) is 2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid.
What is the SMILES notation for 2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid?
The canonical SMILES for 2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid is [2H]C([2H])(C)CC([2H])(CC([2H])([2H])C)C(=O)O.
What is the InChIKey of 2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid?
The InChIKey is NIJJYAXOARWZEE-VWGKVMJISA-N. The full InChI is InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/i3D2,4D2,7D.
What are the key properties of 2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid?
2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid has a molecular weight of 149.24 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid is sourced from PubChem (CID 46832539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).