2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid

C10H12O2 — CID 59142288

IUPAC2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O)c([2H])c1[2H]
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)/i1D,2D,3D,4D2,5D,6D,7D2,8D2
InChIKeyOBKXEAXTFZPCHS-VRWITDQQSA-N
MW175.27 g/mol
LogP2.09
Rot. Bonds4

About 2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid

2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid (PubChem CID 59142288) has the molecular formula C10H12O2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid
PubChem CID59142288
Molecular FormulaC10H12O2
Molecular Weight175.27 g/mol
Exact Mass175.15
IUPAC Name2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O)c([2H])c1[2H]
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)/i1D,2D,3D,4D2,5D,6D,7D2,8D2
InChIKeyOBKXEAXTFZPCHS-VRWITDQQSA-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 ≤ 500175.27
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-(2,6-dideuteriophenyl)butanoic acid
CID 135037925
2,2,3,3,4,4-hexadeuteriopentanedioic acid
CID 56845854
2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid
CID 71309827
2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487
2,2,3,3,4-pentadeuterio-4-hydroxybutanoic acid
CID 73387054
1,1,2-trideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethanol
CID 177430855
[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] (2S)-2-methylbutanoate
CID 101095900
[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate
CID 101095901
(4R)-4-amino-2,2,3,3,4-pentadeuteriobutanoic acid
CID 159995067
1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene
CID 87374397
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-heptatetracontadeuteriotetracosanoic acid
CID 102352988
(E)-3-(2,3,4,5,6-pentadeuteriophenyl)(2,3-13C2)prop-2-enoic acid
CID 102009729

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid (CID 59142288) is 2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid is [2H]c1c([2H])c([2H])c(C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O)c([2H])c1[2H].
What is the InChIKey of 2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid?
The InChIKey is OBKXEAXTFZPCHS-VRWITDQQSA-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)/i1D,2D,3D,4D2,5D,6D,7D2,8D2.
What are the key properties of 2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid?
2,2,3,3,4,4-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid has a molecular weight of 175.27 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-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid is sourced from PubChem (CID 59142288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).