2-Phenylbutyric Acid

C10H12O2 — CID 7012

IUPAC2-phenylbutanoic acid
SMILESCCC(C1=CC=CC=C1)C(=O)O
InChIInChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChIKeyOFJWFSNDPCAWDK-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.30
Rot. Bonds3

About 2-Phenylbutyric Acid

2-Phenylbutyric Acid (PubChem CID 7012) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-phenylbutanoic acid.

Molecular Properties

Compound Name2-Phenylbutyric Acid
PubChem CID7012
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-phenylbutanoic acid
SMILESCCC(C1=CC=CC=C1)C(=O)O
InChIInChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChIKeyOFJWFSNDPCAWDK-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity148

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-Phenylbutyric Acid?
The IUPAC name of 2-Phenylbutyric Acid (CID 7012) is 2-phenylbutanoic acid.
What is the SMILES notation for 2-Phenylbutyric Acid?
The canonical SMILES for 2-Phenylbutyric Acid is CCC(C1=CC=CC=C1)C(=O)O.
What is the InChIKey of 2-Phenylbutyric Acid?
The InChIKey is OFJWFSNDPCAWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12).
What are the key properties of 2-Phenylbutyric Acid?
2-Phenylbutyric Acid has a molecular weight of 164.20 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Phenylbutyric Acid is sourced from PubChem (CID 7012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).