2,2,3-trimethyl-3-phenylbutanoic acid

C13H18O2 — CID 70992127

IUPAC2,2,3-trimethyl-3-phenylbutanoic acid
SMILESCC(C)(C(=O)O)C(C)(C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-12(2,13(3,4)11(14)15)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,15)
InChIKeyQTPYRGILGMEPKC-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.08
Rot. Bonds3

About 2,2,3-trimethyl-3-phenylbutanoic acid

2,2,3-trimethyl-3-phenylbutanoic acid (PubChem CID 70992127) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-phenylbutanoic acid
PubChem CID70992127
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2,2,3-trimethyl-3-phenylbutanoic acid
SMILESCC(C)(C(=O)O)C(C)(C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-12(2,13(3,4)11(14)15)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,15)
InChIKeyQTPYRGILGMEPKC-UHFFFAOYSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-phenylbutanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-phenylbutanoic acid (CID 70992127) is 2,2,3-trimethyl-3-phenylbutanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-phenylbutanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-phenylbutanoic acid is CC(C)(C(=O)O)C(C)(C)c1ccccc1.
What is the InChIKey of 2,2,3-trimethyl-3-phenylbutanoic acid?
The InChIKey is QTPYRGILGMEPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-12(2,13(3,4)11(14)15)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,15).
What are the key properties of 2,2,3-trimethyl-3-phenylbutanoic acid?
2,2,3-trimethyl-3-phenylbutanoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-phenylbutanoic acid is sourced from PubChem (CID 70992127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).