5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid

C14H18O3 — CID 24727249

IUPAC5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid
SMILESCc1cccc(C)c1C(=O)CC(C)CC(=O)O
InChIInChI=1S/C14H18O3/c1-9(8-13(16)17)7-12(15)14-10(2)5-4-6-11(14)3/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyJXNVEMDRLFYSHU-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.99
Rot. Bonds5

About 5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid

5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 24727249) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid
PubChem CID24727249
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid
SMILESCc1cccc(C)c1C(=O)CC(C)CC(=O)O
InChIInChI=1S/C14H18O3/c1-9(8-13(16)17)7-12(15)14-10(2)5-4-6-11(14)3/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyJXNVEMDRLFYSHU-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 24727227
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid
CID 159297724
5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid
CID 146004305
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 2758615
5-(N,2-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 59823931
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683
2-(2,3-dimethylphenyl)butanedioic acid
CID 70454411
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid (CID 24727249) is 5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid is Cc1cccc(C)c1C(=O)CC(C)CC(=O)O.
What is the InChIKey of 5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is JXNVEMDRLFYSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(8-13(16)17)7-12(15)14-10(2)5-4-6-11(14)3/h4-6,9H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid?
5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 24727249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).