2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid

C11H12O6 — CID 170824270

IUPAC2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid
SMILESCc1ccc(C(O)C(O)C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H12O6/c1-5-2-3-6(7(4-5)10(14)15)8(12)9(13)11(16)17/h2-4,8-9,12-13H,1H3,(H,14,15)(H,16,17)
InChIKeyNJVYTWPRTRHPRL-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.17
Rot. Bonds4

About 2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid

2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid (PubChem CID 170824270) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid
PubChem CID170824270
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid
SMILESCc1ccc(C(O)C(O)C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H12O6/c1-5-2-3-6(7(4-5)10(14)15)8(12)9(13)11(16)17/h2-4,8-9,12-13H,1H3,(H,14,15)(H,16,17)
InChIKeyNJVYTWPRTRHPRL-UHFFFAOYSA-N
XLogP0.17
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid
CID 55274516
2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propanoic acid
CID 170823470
2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid
CID 66516475
5-(2-carboxy-1,2-dihydroxyethyl)-2,4-dihydroxybenzoic acid
CID 170824492
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
6-methylnaphthalene-1,4-dicarboxylic acid
CID 23139708
4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid
CID 170824222
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid
CID 117221381
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid?
The IUPAC name of 2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid (CID 170824270) is 2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid?
The canonical SMILES for 2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid is Cc1ccc(C(O)C(O)C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid?
The InChIKey is NJVYTWPRTRHPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-5-2-3-6(7(4-5)10(14)15)8(12)9(13)11(16)17/h2-4,8-9,12-13H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid?
2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid has a molecular weight of 240.21 g/mol, XLogP of 0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid is sourced from PubChem (CID 170824270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).