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

C13H16O3 — CID 117314279

IUPAC3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(C(C)(C)CC(=O)O)c(C=O)c1
InChIInChI=1S/C13H16O3/c1-9-4-5-11(10(6-9)8-14)13(2,3)7-12(15)16/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyLFIYPHOVOKHINI-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.56
Rot. Bonds4

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

3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid (PubChem CID 117314279) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid
PubChem CID117314279
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(C(C)(C)CC(=O)O)c(C=O)c1
InChIInChI=1S/C13H16O3/c1-9-4-5-11(10(6-9)8-14)13(2,3)7-12(15)16/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyLFIYPHOVOKHINI-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.56
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

3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117383577
methanamine;5-methyl-2-(trifluoromethyl)benzaldehyde
CID 143801247
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-methyl-3-(4-methylphenyl)pentanedioic acid
CID 13396095
4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877603
3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid
CID 117459003
2,5-bis(2-methylbutan-2-yl)benzaldehyde
CID 19739505
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117409702
3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid
CID 117294712
3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid
CID 117466906

Frequently Asked Questions

What is the IUPAC name of 3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid (CID 117314279) is 3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid is Cc1ccc(C(C)(C)CC(=O)O)c(C=O)c1.
What is the InChIKey of 3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid?
The InChIKey is LFIYPHOVOKHINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-4-5-11(10(6-9)8-14)13(2,3)7-12(15)16/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid?
3-(2-formyl-4-methylphenyl)-3-methylbutanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.56, 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)-3-methylbutanoic acid is sourced from PubChem (CID 117314279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).