5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid

C13H14O6 — CID 91210060

IUPAC5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
SMILESCC(C)COC(=O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H14O6/c1-7(2)6-19-13(18)10-4-8(11(14)15)3-9(5-10)12(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBNFSLHWRHTUECZ-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.90
Rot. Bonds5

About 5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid

5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid (PubChem CID 91210060) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
PubChem CID91210060
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
SMILESCC(C)COC(=O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H14O6/c1-7(2)6-19-13(18)10-4-8(11(14)15)3-9(5-10)12(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBNFSLHWRHTUECZ-UHFFFAOYSA-N
XLogP1.90
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
CID 67305199
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-methylpropyl 4-amino-3,5-dichlorobenzoate
CID 10967287
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
2-methylpropyl 3,5-diethoxybenzoate
CID 139818503
2-methylpropyl 4-aminobenzoate
CID 23616374
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-methylpropyl 3-bromo-5-fluorobenzoate
CID 142440915
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
2-methylpropyl 3-aminobenzoate
CID 15914844
benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine
CID 174924013
2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate
CID 156881818

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid (CID 91210060) is 5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid is CC(C)COC(=O)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid?
The InChIKey is BNFSLHWRHTUECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-7(2)6-19-13(18)10-4-8(11(14)15)3-9(5-10)12(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid?
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 91210060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).