4-(2-carboxyethyl)phenolate

C9H9O3- — CID 101364536

IUPAC4-(2-carboxyethyl)phenolate
SMILESO=C(O)CCc1ccc([O-])cc1
InChIInChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1
InChIKeyNMHMNPHRMNGLLB-UHFFFAOYSA-M
MW165.17 g/mol
LogP0.78
Rot. Bonds3

About 4-(2-carboxyethyl)phenolate

4-(2-carboxyethyl)phenolate (PubChem CID 101364536) has the molecular formula C9H9O3- and a molecular weight of 165.17 g/mol. Its IUPAC name is 4-(2-carboxyethyl)phenolate.

Molecular Properties

Compound Name4-(2-carboxyethyl)phenolate
PubChem CID101364536
Molecular FormulaC9H9O3-
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name4-(2-carboxyethyl)phenolate
SMILESO=C(O)CCc1ccc([O-])cc1
InChIInChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1
InChIKeyNMHMNPHRMNGLLB-UHFFFAOYSA-M
XLogP0.78
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
lanthanum;3-phenylpropanoic acid
CID 174887955
3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 822003
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid
CID 43140844
3-[4-(thietan-3-yl)phenyl]propanoic acid
CID 83838903
3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid
CID 167258997

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)phenolate?
The IUPAC name of 4-(2-carboxyethyl)phenolate (CID 101364536) is 4-(2-carboxyethyl)phenolate.
What is the SMILES notation for 4-(2-carboxyethyl)phenolate?
The canonical SMILES for 4-(2-carboxyethyl)phenolate is O=C(O)CCc1ccc([O-])cc1.
What is the InChIKey of 4-(2-carboxyethyl)phenolate?
The InChIKey is NMHMNPHRMNGLLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1.
What are the key properties of 4-(2-carboxyethyl)phenolate?
4-(2-carboxyethyl)phenolate has a molecular weight of 165.17 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)phenolate is sourced from PubChem (CID 101364536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).