3-phenylpropanoic acid

C9H10O2 — CID 107

IUPAC3-phenylpropanoic acid
SMILESO=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKeyXMIIGOLPHOKFCH-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.70
Rot. Bonds3

About 3-phenylpropanoic acid

3-phenylpropanoic acid (PubChem CID 107) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 3-phenylpropanoic acid.

Molecular Properties

Compound Name3-phenylpropanoic acid
PubChem CID107
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name3-phenylpropanoic acid
SMILESO=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKeyXMIIGOLPHOKFCH-UHFFFAOYSA-N
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Phenylacetic Acid
CID 999
4-Phenylbutyric Acid
CID 4775
Ibuprofen, (+-)-
CID 3672
Phenylpyruvic acid
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Felbinac
CID 3332
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Sodium Phenylbutyrate
CID 5258
Methyl phenylacetate
CID 7559
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Seratrodast
CID 2449

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanoic acid?
The IUPAC name of 3-phenylpropanoic acid (CID 107) is 3-phenylpropanoic acid.
What is the SMILES notation for 3-phenylpropanoic acid?
The canonical SMILES for 3-phenylpropanoic acid is O=C(O)CCc1ccccc1.
What is the InChIKey of 3-phenylpropanoic acid?
The InChIKey is XMIIGOLPHOKFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11).
What are the key properties of 3-phenylpropanoic acid?
3-phenylpropanoic acid has a molecular weight of 150.18 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanoic acid is sourced from PubChem (CID 107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).