2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid

C14H18O3 — CID 22420412

IUPAC2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
SMILESCc1ccc(C(=O)CCCC(C)C(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-10-6-8-12(9-7-10)13(15)5-3-4-11(2)14(16)17/h6-9,11H,3-5H2,1-2H3,(H,16,17)
InChIKeyQGLFTQCRWWHHAM-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.07
Rot. Bonds6

About 2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid

2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid (PubChem CID 22420412) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
PubChem CID22420412
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
SMILESCc1ccc(C(=O)CCCC(C)C(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-10-6-8-12(9-7-10)13(15)5-3-4-11(2)14(16)17/h6-9,11H,3-5H2,1-2H3,(H,16,17)
InChIKeyQGLFTQCRWWHHAM-UHFFFAOYSA-N
XLogP3.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid?
The IUPAC name of 2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid (CID 22420412) is 2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid.
What is the SMILES notation for 2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid?
The canonical SMILES for 2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid is Cc1ccc(C(=O)CCCC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid?
The InChIKey is QGLFTQCRWWHHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-6-8-12(9-7-10)13(15)5-3-4-11(2)14(16)17/h6-9,11H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid?
2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid has a molecular weight of 234.30 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid is sourced from PubChem (CID 22420412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).