3-hydroxy-3-phenylpropanoate

C9H9O3- — CID 22328018

IUPAC3-hydroxy-3-phenylpropanoate
SMILESO=C([O-])CC(O)c1ccccc1
InChIInChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1
InChIKeyAYOLELPCNDVZKZ-UHFFFAOYSA-M
MW165.17 g/mol
LogP-0.14
Rot. Bonds3

About 3-hydroxy-3-phenylpropanoate

3-hydroxy-3-phenylpropanoate (PubChem CID 22328018) has the molecular formula C9H9O3- and a molecular weight of 165.17 g/mol. Its IUPAC name is 3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name3-hydroxy-3-phenylpropanoate
PubChem CID22328018
Molecular FormulaC9H9O3-
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name3-hydroxy-3-phenylpropanoate
SMILESO=C([O-])CC(O)c1ccccc1
InChIInChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1
InChIKeyAYOLELPCNDVZKZ-UHFFFAOYSA-M
XLogP-0.14
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-phenylpropanoate?
The IUPAC name of 3-hydroxy-3-phenylpropanoate (CID 22328018) is 3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for 3-hydroxy-3-phenylpropanoate?
The canonical SMILES for 3-hydroxy-3-phenylpropanoate is O=C([O-])CC(O)c1ccccc1.
What is the InChIKey of 3-hydroxy-3-phenylpropanoate?
The InChIKey is AYOLELPCNDVZKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1.
What are the key properties of 3-hydroxy-3-phenylpropanoate?
3-hydroxy-3-phenylpropanoate has a molecular weight of 165.17 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 22328018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).