2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid

C10H12O2 — CID 135037925

IUPAC2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid
SMILES[2H]c1cccc([2H])c1C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/i4D2,5D,6D,7D2,8D2
InChIKeyOBKXEAXTFZPCHS-REGYANDPSA-N
MW172.25 g/mol
LogP2.09
Rot. Bonds4

About 2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid

2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid (PubChem CID 135037925) has the molecular formula C10H12O2 and a molecular weight of 172.25 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid
PubChem CID135037925
Molecular FormulaC10H12O2
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid
SMILES[2H]c1cccc([2H])c1C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/i4D2,5D,6D,7D2,8D2
InChIKeyOBKXEAXTFZPCHS-REGYANDPSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid
CID 59142288
2,2,3,3,4,4-hexadeuteriopentanedioic acid
CID 56845854
2,2,3,3,4-pentadeuterio-4-hydroxybutanoic acid
CID 73387054
(4R)-4-amino-2,2,3,3,4-pentadeuteriobutanoic acid
CID 159995067
bis(2,6-dideuteriophenyl)methanone
CID 11446765
6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid
CID 46243937
2,2-dideuteriobutanedioic acid
CID 87143155
2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol
CID 101457545
2-(4-bromo-2-deuteriophenyl)acetic acid
CID 176551490
2,3-dideuterio-3-(3-deuteriophenyl)propanoic acid
CID 12008841
butanoic acid;bis(2,2-dideuteriobutanoic acid)
CID 163500105
2,2-dideuterio-1,3-diphenylpropan-1-one
CID 23727371

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid (CID 135037925) is 2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid is [2H]c1cccc([2H])c1C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O.
What is the InChIKey of 2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid?
The InChIKey is OBKXEAXTFZPCHS-REGYANDPSA-N. The full InChI is InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/i4D2,5D,6D,7D2,8D2.
What are the key properties of 2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid?
2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid has a molecular weight of 172.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexadeuterio-4-(2,6-dideuteriophenyl)butanoic acid is sourced from PubChem (CID 135037925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).