2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid

C13H18O2 — CID 59014969

IUPAC2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid
SMILES[2H]C([2H])([2H])C(Cc1ccc(C([2H])(C(=O)O)C([2H])([2H])[2H])cc1)C([2H])([2H])[2H]
InChIInChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i1D3,2D3,3D3,10D
InChIKeyHEFNNWSXXWATRW-CGDOGRBOSA-N
MW216.35 g/mol
LogP3.07
Rot. Bonds7

About 2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid

2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid (PubChem CID 59014969) has the molecular formula C13H18O2 and a molecular weight of 216.35 g/mol. Its IUPAC name is 2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid
PubChem CID59014969
Molecular FormulaC13H18O2
Molecular Weight216.35 g/mol
Exact Mass216.19
IUPAC Name2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid
SMILES[2H]C([2H])([2H])C(Cc1ccc(C([2H])(C(=O)O)C([2H])([2H])[2H])cc1)C([2H])([2H])[2H]
InChIInChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i1D3,2D3,3D3,10D
InChIKeyHEFNNWSXXWATRW-CGDOGRBOSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid
CID 59015002
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
CID 45117186
3,3,3-trideuterio-N-hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide
CID 169442366
CID 169425922
CID 169425922
2-[4-(2-methylpropyl)phenyl]-2-propoxyacetic acid
CID 83224518
2-deuterio-2-methyl-3-phenylpropanoic acid
CID 164888820
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid
CID 71065139

Frequently Asked Questions

What is the IUPAC name of 2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid?
The IUPAC name of 2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid (CID 59014969) is 2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid.
What is the SMILES notation for 2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid?
The canonical SMILES for 2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid is [2H]C([2H])([2H])C(Cc1ccc(C([2H])(C(=O)O)C([2H])([2H])[2H])cc1)C([2H])([2H])[2H].
What is the InChIKey of 2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid?
The InChIKey is HEFNNWSXXWATRW-CGDOGRBOSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i1D3,2D3,3D3,10D.
What are the key properties of 2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid?
2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid has a molecular weight of 216.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,3-tetradeuterio-2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid is sourced from PubChem (CID 59014969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).