3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid

C12H14O3 — CID 117294712

IUPAC3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid
SMILESCc1ccc(CC(C)C(=O)O)c(C=O)c1
InChIInChI=1S/C12H14O3/c1-8-3-4-10(11(5-8)7-13)6-9(2)12(14)15/h3-5,7,9H,6H2,1-2H3,(H,14,15)
InChIKeyKLCYQQXIERRZEX-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.07
Rot. Bonds4

About 3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid

3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid (PubChem CID 117294712) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid
PubChem CID117294712
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid
SMILESCc1ccc(CC(C)C(=O)O)c(C=O)c1
InChIInChI=1S/C12H14O3/c1-8-3-4-10(11(5-8)7-13)6-9(2)12(14)15/h3-5,7,9H,6H2,1-2H3,(H,14,15)
InChIKeyKLCYQQXIERRZEX-UHFFFAOYSA-N
XLogP2.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
CID 83731619
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
5-methyl-2-propylbenzaldehyde
CID 23586663
2-(2-formyl-4-methylphenyl)-2-hydroxyacetic acid
CID 117284304
5-methyl-2-(methylaminomethyl)benzaldehyde
CID 142196530
5-fluoro-2-(2-hydroxypropyl)benzaldehyde
CID 117279046
3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
CID 131600841
2-methyl-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117394358
3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methylpropanoic acid
CID 83903983
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879

Frequently Asked Questions

What is the IUPAC name of 3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid (CID 117294712) is 3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid is Cc1ccc(CC(C)C(=O)O)c(C=O)c1.
What is the InChIKey of 3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid?
The InChIKey is KLCYQQXIERRZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-3-4-10(11(5-8)7-13)6-9(2)12(14)15/h3-5,7,9H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid?
3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117294712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).