2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid

C10H12O3 — CID 171713808

IUPAC2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid
SMILES[2H]C(O)(C(=O)O)C([2H])([2H])c1ccc(C)cc1
InChIInChI=1S/C10H12O3/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)/i6D2,9D
InChIKeyIIAHPWWDVIUNBP-JGRCALCDSA-N
MW183.22 g/mol
LogP0.98
Rot. Bonds3

About 2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid

2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid (PubChem CID 171713808) has the molecular formula C10H12O3 and a molecular weight of 183.22 g/mol. Its IUPAC name is 2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid
PubChem CID171713808
Molecular FormulaC10H12O3
Molecular Weight183.22 g/mol
Exact Mass183.10
IUPAC Name2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid
SMILES[2H]C(O)(C(=O)O)C([2H])([2H])c1ccc(C)cc1
InChIInChI=1S/C10H12O3/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)/i6D2,9D
InChIKeyIIAHPWWDVIUNBP-JGRCALCDSA-N
XLogP0.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid (CID 171713808) is 2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid is [2H]C(O)(C(=O)O)C([2H])([2H])c1ccc(C)cc1.
What is the InChIKey of 2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid?
The InChIKey is IIAHPWWDVIUNBP-JGRCALCDSA-N. The full InChI is InChI=1S/C10H12O3/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)/i6D2,9D.
What are the key properties of 2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid?
2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid has a molecular weight of 183.22 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trideuterio-2-hydroxy-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 171713808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).