2-carboxy-3,6-diethylphenolate

C11H13O3- — CID 54694709

IUPAC2-carboxy-3,6-diethylphenolate
SMILESCCc1ccc(CC)c(C(=O)O)c1[O-]
InChIInChI=1S/C11H14O3/c1-3-7-5-6-8(4-2)10(12)9(7)11(13)14/h5-6,12H,3-4H2,1-2H3,(H,13,14)/p-1
InChIKeyRCZCPBAEYKIPIJ-UHFFFAOYSA-M
MW193.22 g/mol
LogP1.58
Rot. Bonds3

About 2-carboxy-3,6-diethylphenolate

2-carboxy-3,6-diethylphenolate (PubChem CID 54694709) has the molecular formula C11H13O3- and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-carboxy-3,6-diethylphenolate.

Molecular Properties

Compound Name2-carboxy-3,6-diethylphenolate
PubChem CID54694709
Molecular FormulaC11H13O3-
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name2-carboxy-3,6-diethylphenolate
SMILESCCc1ccc(CC)c(C(=O)O)c1[O-]
InChIInChI=1S/C11H14O3/c1-3-7-5-6-8(4-2)10(12)9(7)11(13)14/h5-6,12H,3-4H2,1-2H3,(H,13,14)/p-1
InChIKeyRCZCPBAEYKIPIJ-UHFFFAOYSA-M
XLogP1.58
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-carboxy-3,6-diethylphenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-diethylbenzoic acid;molecular nitrogen
CID 70486014
6-ethyl-2-hydroxy-3-methoxybenzoic acid
CID 84666719
3-cyano-6-ethyl-2-methylbenzoic acid
CID 130951339
3-cyano-6-ethyl-2-sulfanylbenzoic acid
CID 131117972
6-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119018149
4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid
CID 154102883
3-chloro-2-cyano-6-ethylbenzoic acid
CID 130775405
2-cyano-6-ethyl-3-iodobenzoic acid
CID 118995787
bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
CID 173149185
2,6-diethylnaphthalene-1,8-dicarboxylic acid
CID 70141168
3,4-diethylphthalic acid;tris(nitric acid)
CID 173079536
2-ethyl-6-hydrazinylbenzoic acid
CID 130775048

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-3,6-diethylphenolate?
The IUPAC name of 2-carboxy-3,6-diethylphenolate (CID 54694709) is 2-carboxy-3,6-diethylphenolate.
What is the SMILES notation for 2-carboxy-3,6-diethylphenolate?
The canonical SMILES for 2-carboxy-3,6-diethylphenolate is CCc1ccc(CC)c(C(=O)O)c1[O-].
What is the InChIKey of 2-carboxy-3,6-diethylphenolate?
The InChIKey is RCZCPBAEYKIPIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O3/c1-3-7-5-6-8(4-2)10(12)9(7)11(13)14/h5-6,12H,3-4H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 2-carboxy-3,6-diethylphenolate?
2-carboxy-3,6-diethylphenolate has a molecular weight of 193.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-3,6-diethylphenolate is sourced from PubChem (CID 54694709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).