3-carboxy-4-methylphenolate

C8H7O3- — CID 54720119

IUPAC3-carboxy-4-methylphenolate
SMILESCc1ccc([O-])cc1C(=O)O
InChIInChI=1S/C8H8O3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1
InChIKeyZIOYQUNKXJQXQY-UHFFFAOYSA-M
MW151.14 g/mol
LogP0.77
Rot. Bonds1

About 3-carboxy-4-methylphenolate

3-carboxy-4-methylphenolate (PubChem CID 54720119) has the molecular formula C8H7O3- and a molecular weight of 151.14 g/mol. Its IUPAC name is 3-carboxy-4-methylphenolate.

Molecular Properties

Compound Name3-carboxy-4-methylphenolate
PubChem CID54720119
Molecular FormulaC8H7O3-
Molecular Weight151.14 g/mol
Exact Mass151.04
IUPAC Name3-carboxy-4-methylphenolate
SMILESCc1ccc([O-])cc1C(=O)O
InChIInChI=1S/C8H8O3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1
InChIKeyZIOYQUNKXJQXQY-UHFFFAOYSA-M
XLogP0.77
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 162313209
CID 162313209
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
4-carboxy-2-methylquinolin-6-olate
CID 54706535
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856
(3-carboxy-4-methylphenyl)-methoxyazanium;ethane
CID 170761192
cesium 3-amino-4-carboxyphenolate
CID 23698247
trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate
CID 69484490
3-carboxy-4-(2-methylpropanoylamino)phenolate
CID 54678847
5-[(2,5-dimethylbenzoyl)amino]-2-methylbenzoic acid
CID 63653663

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-methylphenolate?
The IUPAC name of 3-carboxy-4-methylphenolate (CID 54720119) is 3-carboxy-4-methylphenolate.
What is the SMILES notation for 3-carboxy-4-methylphenolate?
The canonical SMILES for 3-carboxy-4-methylphenolate is Cc1ccc([O-])cc1C(=O)O.
What is the InChIKey of 3-carboxy-4-methylphenolate?
The InChIKey is ZIOYQUNKXJQXQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1.
What are the key properties of 3-carboxy-4-methylphenolate?
3-carboxy-4-methylphenolate has a molecular weight of 151.14 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-methylphenolate is sourced from PubChem (CID 54720119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).