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

C12H12O6 — CID 157327254

IUPAC2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
SMILESCCOC(=O)c1c(C(=O)O)ccc(C)c1C(=O)O
InChIInChI=1S/C12H12O6/c1-3-18-12(17)9-7(10(13)14)5-4-6(2)8(9)11(15)16/h4-5H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBEWLHPRUELVCAE-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.57
Rot. Bonds4

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

2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 157327254) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
PubChem CID157327254
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
SMILESCCOC(=O)c1c(C(=O)O)ccc(C)c1C(=O)O
InChIInChI=1S/C12H12O6/c1-3-18-12(17)9-7(10(13)14)5-4-6(2)8(9)11(15)16/h4-5H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBEWLHPRUELVCAE-UHFFFAOYSA-N
XLogP1.57
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,3,6-trimethylbenzoate
CID 13126297
3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid
CID 66793341
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
ethyl 2,6-dimethylbenzoate
CID 520807
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
CID 21433203
3-hydroxy-4-methylphthalic acid
CID 139814560
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640730

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid (CID 157327254) is 2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid is CCOC(=O)c1c(C(=O)O)ccc(C)c1C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is BEWLHPRUELVCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-3-18-12(17)9-7(10(13)14)5-4-6(2)8(9)11(15)16/h4-5H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid?
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 157327254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).