sodium 2-(3-methylphenyl)propanoate

C10H11NaO2 — CID 23706698

IUPACsodium 2-(3-methylphenyl)propanoate
SMILESCc1cccc(C(C)C(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H12O2.Na/c1-7-4-3-5-9(6-7)8(2)10(11)12;/h3-6,8H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyBQYZXBSKPGUOCQ-UHFFFAOYSA-M
MW186.19 g/mol
LogP-2.15
Rot. Bonds2

About sodium 2-(3-methylphenyl)propanoate

sodium 2-(3-methylphenyl)propanoate (PubChem CID 23706698) has the molecular formula C10H11NaO2 and a molecular weight of 186.19 g/mol. Its IUPAC name is sodium 2-(3-methylphenyl)propanoate.

Molecular Properties

Compound Namesodium 2-(3-methylphenyl)propanoate
PubChem CID23706698
Molecular FormulaC10H11NaO2
Molecular Weight186.19 g/mol
Exact Mass186.07
IUPAC Namesodium 2-(3-methylphenyl)propanoate
SMILESCc1cccc(C(C)C(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H12O2.Na/c1-7-4-3-5-9(6-7)8(2)10(11)12;/h3-6,8H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyBQYZXBSKPGUOCQ-UHFFFAOYSA-M
XLogP-2.15
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-2.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3-methylphenyl)propanoate
CID 86312552
2-(3-aminophenyl)propanoate
CID 71650577
3-(3-methylphenyl)-2-oxobutanoic acid
CID 15158864
1,2-bis(3-methylphenyl)propan-1-one
CID 145487890
sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
azanium 2-phenylpropanoate
CID 146635852
cesium 2-phenylpropanoate
CID 23721405
(2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate
CID 40787377
phenyl (2R)-2-(3-methylphenyl)propanoate
CID 141470933
2-(3-methylphenyl)-2-phenylsulfanylacetate
CID 57374541
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-methylphenyl)propanoate?
The IUPAC name of sodium 2-(3-methylphenyl)propanoate (CID 23706698) is sodium 2-(3-methylphenyl)propanoate.
What is the SMILES notation for sodium 2-(3-methylphenyl)propanoate?
The canonical SMILES for sodium 2-(3-methylphenyl)propanoate is Cc1cccc(C(C)C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-(3-methylphenyl)propanoate?
The InChIKey is BQYZXBSKPGUOCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O2.Na/c1-7-4-3-5-9(6-7)8(2)10(11)12;/h3-6,8H,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(3-methylphenyl)propanoate?
sodium 2-(3-methylphenyl)propanoate has a molecular weight of 186.19 g/mol, XLogP of -2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-methylphenyl)propanoate is sourced from PubChem (CID 23706698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).