3-phenylbutanoic acid

C10H12O2 — CID 20724

IUPAC3-phenylbutanoic acid
SMILESCC(CC(=O)O)c1ccccc1
InChIInChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKeyZZEWMYILWXCRHZ-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.26
Rot. Bonds3

About 3-phenylbutanoic acid

3-phenylbutanoic acid (PubChem CID 20724) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-phenylbutanoic acid.

Molecular Properties

Compound Name3-phenylbutanoic acid
PubChem CID20724
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-phenylbutanoic acid
SMILESCC(CC(=O)O)c1ccccc1
InChIInChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKeyZZEWMYILWXCRHZ-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-phenylbutanoic acid?
The IUPAC name of 3-phenylbutanoic acid (CID 20724) is 3-phenylbutanoic acid.
What is the SMILES notation for 3-phenylbutanoic acid?
The canonical SMILES for 3-phenylbutanoic acid is CC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-phenylbutanoic acid?
The InChIKey is ZZEWMYILWXCRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12).
What are the key properties of 3-phenylbutanoic acid?
3-phenylbutanoic acid has a molecular weight of 164.20 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbutanoic acid is sourced from PubChem (CID 20724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).