3-phenylpropanoate

C9H9O2- — CID 4740700

IUPAC3-phenylpropanoate
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)/p-1
InChIKeyXMIIGOLPHOKFCH-UHFFFAOYSA-M
MW149.17 g/mol
LogP0.37
Rot. Bonds3

About 3-phenylpropanoate

3-phenylpropanoate (PubChem CID 4740700) has the molecular formula C9H9O2- and a molecular weight of 149.17 g/mol. Its IUPAC name is 3-phenylpropanoate.

Molecular Properties

Compound Name3-phenylpropanoate
PubChem CID4740700
Molecular FormulaC9H9O2-
Molecular Weight149.17 g/mol
Exact Mass149.06
IUPAC Name3-phenylpropanoate
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)/p-1
InChIKeyXMIIGOLPHOKFCH-UHFFFAOYSA-M
XLogP0.37
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanoate?
The IUPAC name of 3-phenylpropanoate (CID 4740700) is 3-phenylpropanoate.
What is the SMILES notation for 3-phenylpropanoate?
The canonical SMILES for 3-phenylpropanoate is O=C([O-])CCc1ccccc1.
What is the InChIKey of 3-phenylpropanoate?
The InChIKey is XMIIGOLPHOKFCH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-phenylpropanoate?
3-phenylpropanoate has a molecular weight of 149.17 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanoate is sourced from PubChem (CID 4740700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).