3-methyl-2-phenylbutanoic acid

C11H14O2 — CID 19024

IUPAC3-methyl-2-phenylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
InChIKeyHDLQGISFYDYWFJ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.51
Rot. Bonds3

About 3-methyl-2-phenylbutanoic acid

3-methyl-2-phenylbutanoic acid (PubChem CID 19024) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-methyl-2-phenylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-phenylbutanoic acid
PubChem CID19024
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-methyl-2-phenylbutanoic acid
SMILESCC(C)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
InChIKeyHDLQGISFYDYWFJ-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenylbutanoic acid?
The IUPAC name of 3-methyl-2-phenylbutanoic acid (CID 19024) is 3-methyl-2-phenylbutanoic acid.
What is the SMILES notation for 3-methyl-2-phenylbutanoic acid?
The canonical SMILES for 3-methyl-2-phenylbutanoic acid is CC(C)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-methyl-2-phenylbutanoic acid?
The InChIKey is HDLQGISFYDYWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-phenylbutanoic acid?
3-methyl-2-phenylbutanoic acid has a molecular weight of 178.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenylbutanoic acid is sourced from PubChem (CID 19024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).