2-ethyl-4-methylbenzene-1,3-dicarboxylic acid

C11H12O4 — CID 150018271

IUPAC2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)ccc(C)c1C(=O)O
InChIInChI=1S/C11H12O4/c1-3-7-8(10(12)13)5-4-6(2)9(7)11(14)15/h4-5H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyDESLJNULAKJSCU-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.95
Rot. Bonds3

About 2-ethyl-4-methylbenzene-1,3-dicarboxylic acid

2-ethyl-4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 150018271) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-ethyl-4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
PubChem CID150018271
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)ccc(C)c1C(=O)O
InChIInChI=1S/C11H12O4/c1-3-7-8(10(12)13)5-4-6(2)9(7)11(14)15/h4-5H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyDESLJNULAKJSCU-UHFFFAOYSA-N
XLogP1.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
2-bromo-3-ethyl-4-methylbenzoic acid
CID 123294230
2-ethyl-4-methyl-3-methylsulfonylbenzoic acid
CID 125468180
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
4-methyl-2-triethylsilylbenzene-1,3-dicarboxylic acid
CID 172794276
2-(chloromethyl)-3,6-dimethylbenzoic acid
CID 171021941
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid
CID 141386478
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-ethyl-4-methylbenzene-1,3-dicarboxylic acid (CID 150018271) is 2-ethyl-4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-ethyl-4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-ethyl-4-methylbenzene-1,3-dicarboxylic acid is CCc1c(C(=O)O)ccc(C)c1C(=O)O.
What is the InChIKey of 2-ethyl-4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is DESLJNULAKJSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-3-7-8(10(12)13)5-4-6(2)9(7)11(14)15/h4-5H,3H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-ethyl-4-methylbenzene-1,3-dicarboxylic acid?
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150018271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).