Benzenepropanoic acid

C9H10O2 — CID 107

IUPAC3-phenylpropanoic acid
SMILESC1=CC=C(C=C1)CCC(=O)O
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
MW150.17 g/mol
LogP1.80
Rot. Bonds3

About Benzenepropanoic acid

Benzenepropanoic acid (PubChem CID 107) has the molecular formula C9H10O2 and a molecular weight of 150.17 g/mol. Its IUPAC name is 3-phenylpropanoic acid.

Molecular Properties

Compound NameBenzenepropanoic acid
PubChem CID107
Molecular FormulaC9H10O2
Molecular Weight150.17 g/mol
Exact Mass150.07
IUPAC Name3-phenylpropanoic acid
SMILESC1=CC=C(C=C1)CCC(=O)O
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
XLogP1.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity126

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Phenylacetic Acid
CID 999
4-Phenylbutyric Acid
CID 4775
Ibuprofen, (+-)-
CID 3672
Phenylpyruvic acid
CID 997
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 Benzenepropanoic acid?
The IUPAC name of Benzenepropanoic acid (CID 107) is 3-phenylpropanoic acid.
What is the SMILES notation for Benzenepropanoic acid?
The canonical SMILES for Benzenepropanoic acid is C1=CC=C(C=C1)CCC(=O)O.
What is the InChIKey of Benzenepropanoic 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 Benzenepropanoic acid?
Benzenepropanoic acid has a molecular weight of 150.17 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Benzenepropanoic acid is sourced from PubChem (CID 107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).