sodium 4-phenylbutanoate

C10H11NaO2 — CID 5258

IUPACsodium 4-phenylbutanoate
SMILESO=C([O-])CCCc1ccccc1.[Na+]
InChIInChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1
InChIKeyVPZRWNZGLKXFOE-UHFFFAOYSA-M
MW186.19 g/mol
LogP-2.24
Rot. Bonds4

About sodium 4-phenylbutanoate

sodium 4-phenylbutanoate (PubChem CID 5258) has the molecular formula C10H11NaO2 and a molecular weight of 186.19 g/mol. Its IUPAC name is sodium 4-phenylbutanoate.

Molecular Properties

Compound Namesodium 4-phenylbutanoate
PubChem CID5258
Molecular FormulaC10H11NaO2
Molecular Weight186.19 g/mol
Exact Mass186.07
IUPAC Namesodium 4-phenylbutanoate
SMILESO=C([O-])CCCc1ccccc1.[Na+]
InChIInChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1
InChIKeyVPZRWNZGLKXFOE-UHFFFAOYSA-M
XLogP-2.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phenylacetic Acid
CID 999
4-Phenylbutyric Acid
CID 4775
Phenylpyruvic acid
CID 997
Benzenepropanoic acid
CID 107
2-Phenylpropionic acid
CID 10296
Allyl phenylacetate
CID 15717
Methyl phenylacetate
CID 7559
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
2-Phenylbutyric Acid
CID 7012
Isoamyl phenylacetate
CID 7600

Frequently Asked Questions

What is the IUPAC name of sodium 4-phenylbutanoate?
The IUPAC name of sodium 4-phenylbutanoate (CID 5258) is sodium 4-phenylbutanoate.
What is the SMILES notation for sodium 4-phenylbutanoate?
The canonical SMILES for sodium 4-phenylbutanoate is O=C([O-])CCCc1ccccc1.[Na+].
What is the InChIKey of sodium 4-phenylbutanoate?
The InChIKey is VPZRWNZGLKXFOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 4-phenylbutanoate?
sodium 4-phenylbutanoate has a molecular weight of 186.19 g/mol, XLogP of -2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-phenylbutanoate is sourced from PubChem (CID 5258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).