3-oxo-2-phenylpropanoate

C9H7O3- — CID 18187381

IUPAC3-oxo-2-phenylpropanoate
SMILESO=CC(C(=O)[O-])c1ccccc1
InChIInChI=1S/C9H8O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-6,8H,(H,11,12)/p-1
InChIKeyDDTOOANXAAWWQJ-UHFFFAOYSA-M
MW163.15 g/mol
LogP-0.28
Rot. Bonds3

About 3-oxo-2-phenylpropanoate

3-oxo-2-phenylpropanoate (PubChem CID 18187381) has the molecular formula C9H7O3- and a molecular weight of 163.15 g/mol. Its IUPAC name is 3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name3-oxo-2-phenylpropanoate
PubChem CID18187381
Molecular FormulaC9H7O3-
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name3-oxo-2-phenylpropanoate
SMILESO=CC(C(=O)[O-])c1ccccc1
InChIInChI=1S/C9H8O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-6,8H,(H,11,12)/p-1
InChIKeyDDTOOANXAAWWQJ-UHFFFAOYSA-M
XLogP-0.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

chloranium 2,2-diphenylacetate
CID 162326731
3-(2-bromophenyl)-3-oxo-2-phenylpropanal
CID 52912679
3,4,5,6-tetraoxo-2,6-diphenylhexanal
CID 90107760
3-oxo-2-phenyl-3-piperidin-1-ylpropanal
CID 171369955
(2S)-2-bromo-2-phenylacetate
CID 7000043
(2S)-2-hydroxy-2-phenylacetaldehyde
CID 12536674
(2S)-2,3-diphenylpropanoate
CID 6993748
azanium 2-phenylpropanoate
CID 146635852
potassium 2-chloro-2-phenylacetate
CID 23694408
3-oxo-2,4-diphenylpentanedithial
CID 174886605
cesium 2-phenylpropanoate
CID 23721405
3-amino-2-hydroxy-3-phenylpropanoate
CID 22033560

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenylpropanoate?
The IUPAC name of 3-oxo-2-phenylpropanoate (CID 18187381) is 3-oxo-2-phenylpropanoate.
What is the SMILES notation for 3-oxo-2-phenylpropanoate?
The canonical SMILES for 3-oxo-2-phenylpropanoate is O=CC(C(=O)[O-])c1ccccc1.
What is the InChIKey of 3-oxo-2-phenylpropanoate?
The InChIKey is DDTOOANXAAWWQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-6,8H,(H,11,12)/p-1.
What are the key properties of 3-oxo-2-phenylpropanoate?
3-oxo-2-phenylpropanoate has a molecular weight of 163.15 g/mol, XLogP of -0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenylpropanoate is sourced from PubChem (CID 18187381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).