sodium 2-oxo-3-phenylpropanoate

C9H7NaO3 — CID 23667645

IUPACsodium 2-oxo-3-phenylpropanoate
SMILESO=C([O-])C(=O)Cc1ccccc1.[Na+]
InChIInChI=1S/C9H8O3.Na/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);/q;+1/p-1
InChIKeyMQGYVGKMCRDEAF-UHFFFAOYSA-M
MW186.14 g/mol
LogP-3.45
Rot. Bonds3

About sodium 2-oxo-3-phenylpropanoate

sodium 2-oxo-3-phenylpropanoate (PubChem CID 23667645) has the molecular formula C9H7NaO3 and a molecular weight of 186.14 g/mol. Its IUPAC name is sodium 2-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namesodium 2-oxo-3-phenylpropanoate
PubChem CID23667645
Molecular FormulaC9H7NaO3
Molecular Weight186.14 g/mol
Exact Mass186.03
IUPAC Namesodium 2-oxo-3-phenylpropanoate
SMILESO=C([O-])C(=O)Cc1ccccc1.[Na+]
InChIInChI=1S/C9H8O3.Na/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);/q;+1/p-1
InChIKeyMQGYVGKMCRDEAF-UHFFFAOYSA-M
XLogP-3.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 5-3.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-oxo-3-phenylpropanoate?
The IUPAC name of sodium 2-oxo-3-phenylpropanoate (CID 23667645) is sodium 2-oxo-3-phenylpropanoate.
What is the SMILES notation for sodium 2-oxo-3-phenylpropanoate?
The canonical SMILES for sodium 2-oxo-3-phenylpropanoate is O=C([O-])C(=O)Cc1ccccc1.[Na+].
What is the InChIKey of sodium 2-oxo-3-phenylpropanoate?
The InChIKey is MQGYVGKMCRDEAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O3.Na/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-oxo-3-phenylpropanoate?
sodium 2-oxo-3-phenylpropanoate has a molecular weight of 186.14 g/mol, XLogP of -3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-oxo-3-phenylpropanoate is sourced from PubChem (CID 23667645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).