4-phenylbutanoic acid

C10H12O2 — CID 4775

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IUPAC4-phenylbutanoic acid
SMILESO=C(O)CCCc1ccccc1
InChIInChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKeyOBKXEAXTFZPCHS-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.09
Rot. Bonds4

About 4-phenylbutanoic acid

4-phenylbutanoic acid (PubChem CID 4775) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4-phenylbutanoic acid.

Molecular Properties

Compound Name4-phenylbutanoic acid
PubChem CID4775
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4-phenylbutanoic acid
SMILESO=C(O)CCCc1ccccc1
InChIInChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKeyOBKXEAXTFZPCHS-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Phenylacetic Acid
CID 999
Ibuprofen, (+-)-
CID 3672
Phenylpyruvic acid
CID 997
Benzenepropanoic acid
CID 107
Felbinac
CID 3332
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Sodium Phenylbutyrate
CID 5258
Methyl phenylacetate
CID 7559
Ethyl phenylacetate
CID 7590
Seratrodast
CID 2449
3-Phenyllactic acid, (S)-
CID 444718

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutanoic acid?
The IUPAC name of 4-phenylbutanoic acid (CID 4775) is 4-phenylbutanoic acid.
What is the SMILES notation for 4-phenylbutanoic acid?
The canonical SMILES for 4-phenylbutanoic acid is O=C(O)CCCc1ccccc1.
What is the InChIKey of 4-phenylbutanoic acid?
The InChIKey is OBKXEAXTFZPCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12).
What are the key properties of 4-phenylbutanoic acid?
4-phenylbutanoic acid has a molecular weight of 164.20 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutanoic acid is sourced from PubChem (CID 4775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).