2,3-dimethylterephthalic acid

C20H20O8 — CID 158313107

IUPAC2,3-dimethylterephthalic acid
SMILESCc1c(C(=O)O)ccc(C(=O)O)c1C.Cc1c(C(=O)O)ccc(C(=O)O)c1C
InChIInChI=1S/2C10H10O4/c2*1-5-6(2)8(10(13)14)4-3-7(5)9(11)12/h2*3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyGNXMMOIJGCXLAY-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.40
Rot. Bonds4

About 2,3-dimethylterephthalic acid

2,3-dimethylterephthalic acid (PubChem CID 158313107) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is 2,3-dimethylterephthalic acid.

Molecular Properties

Compound Name2,3-dimethylterephthalic acid
PubChem CID158313107
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name2,3-dimethylterephthalic acid
SMILESCc1c(C(=O)O)ccc(C(=O)O)c1C.Cc1c(C(=O)O)ccc(C(=O)O)c1C
InChIInChI=1S/2C10H10O4/c2*1-5-6(2)8(10(13)14)4-3-7(5)9(11)12/h2*3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyGNXMMOIJGCXLAY-UHFFFAOYSA-N
XLogP3.40
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
CID 141342382
4-bromooxycarbonyl-2,3-dimethylbenzoic acid
CID 175647594
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
3,4-dihydroxy-2-methylbenzoic acid
CID 10442073
2,3-dimethyl-4-sulfooxycarbonylbenzoic acid
CID 87086524
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
2,4-dimethyl-3-(methylamino)benzoic acid
CID 144869616

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylterephthalic acid?
The IUPAC name of 2,3-dimethylterephthalic acid (CID 158313107) is 2,3-dimethylterephthalic acid.
What is the SMILES notation for 2,3-dimethylterephthalic acid?
The canonical SMILES for 2,3-dimethylterephthalic acid is Cc1c(C(=O)O)ccc(C(=O)O)c1C.Cc1c(C(=O)O)ccc(C(=O)O)c1C.
What is the InChIKey of 2,3-dimethylterephthalic acid?
The InChIKey is GNXMMOIJGCXLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10O4/c2*1-5-6(2)8(10(13)14)4-3-7(5)9(11)12/h2*3-4H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2,3-dimethylterephthalic acid?
2,3-dimethylterephthalic acid has a molecular weight of 388.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylterephthalic acid is sourced from PubChem (CID 158313107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).