2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid

C9H18O2 — CID 118042012

IUPAC2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid
SMILES[2H]C([2H])([2H])C(C)(CC(C)(C)C)C(=O)O
InChIInChI=1S/C9H18O2/c1-8(2,3)6-9(4,5)7(10)11/h6H2,1-5H3,(H,10,11)/i4D3
InChIKeyUDILKAAYNUPREE-GKOSEXJESA-N
MW161.26 g/mol
LogP2.53
Rot. Bonds3

About 2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid

2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid (PubChem CID 118042012) has the molecular formula C9H18O2 and a molecular weight of 161.26 g/mol. Its IUPAC name is 2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid.

Molecular Properties

Compound Name2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid
PubChem CID118042012
Molecular FormulaC9H18O2
Molecular Weight161.26 g/mol
Exact Mass161.15
IUPAC Name2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid
SMILES[2H]C([2H])([2H])C(C)(CC(C)(C)C)C(=O)O
InChIInChI=1S/C9H18O2/c1-8(2,3)6-9(4,5)7(10)11/h6H2,1-5H3,(H,10,11)/i4D3
InChIKeyUDILKAAYNUPREE-GKOSEXJESA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoic acid
CID 88560041
methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid
CID 160601932
3-hydroxy-2,2-dimethylpropanoic acid;silver
CID 87183588
4-amino-2,2,4-trimethylhexanoic acid
CID 89085708
3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoic acid
CID 89019096
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
2,2-dimethylbutanoic acid;methane
CID 159782886
2,2-dimethyl-4-oxo-4-(trimethyl-λ4-sulfanyl)butanoic acid
CID 123815802
4-hydroxy-2,2,4-trimethylhexanoic acid
CID 114495175
carbanide;2,2-dimethylbutanoic acid;yttrium
CID 58937622
carbanide;2,2-dimethylbutanoic acid;vanadium
CID 58461761
4,5-dibromo-2,2,7,7-tetramethyloct-4-enedioic acid
CID 175504746

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid?
The IUPAC name of 2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid (CID 118042012) is 2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid.
What is the SMILES notation for 2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid?
The canonical SMILES for 2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid is [2H]C([2H])([2H])C(C)(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid?
The InChIKey is UDILKAAYNUPREE-GKOSEXJESA-N. The full InChI is InChI=1S/C9H18O2/c1-8(2,3)6-9(4,5)7(10)11/h6H2,1-5H3,(H,10,11)/i4D3.
What are the key properties of 2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid?
2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid has a molecular weight of 161.26 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid is sourced from PubChem (CID 118042012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).