4-carboxy-2,6-dimethoxyphenolate

C9H9O5- — CID 54694262

IUPAC4-carboxy-2,6-dimethoxyphenolate
SMILESCOc1cc(C(=O)O)cc(OC)c1[O-]
InChIInChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1
InChIKeyJMSVCTWVEWCHDZ-UHFFFAOYSA-M
MW197.17 g/mol
LogP0.48
Rot. Bonds3

About 4-carboxy-2,6-dimethoxyphenolate

4-carboxy-2,6-dimethoxyphenolate (PubChem CID 54694262) has the molecular formula C9H9O5- and a molecular weight of 197.17 g/mol. Its IUPAC name is 4-carboxy-2,6-dimethoxyphenolate.

Molecular Properties

Compound Name4-carboxy-2,6-dimethoxyphenolate
PubChem CID54694262
Molecular FormulaC9H9O5-
Molecular Weight197.17 g/mol
Exact Mass197.05
IUPAC Name4-carboxy-2,6-dimethoxyphenolate
SMILESCOc1cc(C(=O)O)cc(OC)c1[O-]
InChIInChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1
InChIKeyJMSVCTWVEWCHDZ-UHFFFAOYSA-M
XLogP0.48
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid
CID 177120819
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-carboxy-4,5-dimethoxyphenolate
CID 86306376
4-cyclohexyl-3,5-dimethoxybenzoic acid
CID 170351500
4,9-dimethoxyphenazine-2,7-dicarboxylic acid
CID 146380937
4-amino-3-methoxy-5-sulfanylbenzoic acid
CID 23091979
4-(ethylamino)-3,5-dimethoxybenzoic acid
CID 21280955
3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 101437500
2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid
CID 142642742
3-borono-4-methoxybenzoic acid
CID 42614541

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-2,6-dimethoxyphenolate?
The IUPAC name of 4-carboxy-2,6-dimethoxyphenolate (CID 54694262) is 4-carboxy-2,6-dimethoxyphenolate.
What is the SMILES notation for 4-carboxy-2,6-dimethoxyphenolate?
The canonical SMILES for 4-carboxy-2,6-dimethoxyphenolate is COc1cc(C(=O)O)cc(OC)c1[O-].
What is the InChIKey of 4-carboxy-2,6-dimethoxyphenolate?
The InChIKey is JMSVCTWVEWCHDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1.
What are the key properties of 4-carboxy-2,6-dimethoxyphenolate?
4-carboxy-2,6-dimethoxyphenolate has a molecular weight of 197.17 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-2,6-dimethoxyphenolate is sourced from PubChem (CID 54694262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).