2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid

C13H18O2 — CID 59015002

IUPAC2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid
SMILES[2H]C([2H])([2H])C(C)Cc1ccc(C(C)C(=O)O)cc1
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
InChIKeyHEFNNWSXXWATRW-FIBGUPNXSA-N
MW209.30 g/mol
LogP3.07
Rot. Bonds5

About 2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid

2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid (PubChem CID 59015002) has the molecular formula C13H18O2 and a molecular weight of 209.30 g/mol. Its IUPAC name is 2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid
PubChem CID59015002
Molecular FormulaC13H18O2
Molecular Weight209.30 g/mol
Exact Mass209.15
IUPAC Name2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid
SMILES[2H]C([2H])([2H])C(C)Cc1ccc(C(C)C(=O)O)cc1
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
InChIKeyHEFNNWSXXWATRW-FIBGUPNXSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid (CID 59015002) is 2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid is [2H]C([2H])([2H])C(C)Cc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid?
The InChIKey is HEFNNWSXXWATRW-FIBGUPNXSA-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.
What are the key properties of 2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid?
2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid has a molecular weight of 209.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 59015002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).