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

C14H18O3 — CID 2758615

IUPAC5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid
SMILESCc1cc(C)cc(C(=O)CC(C)CC(=O)O)c1
InChIInChI=1S/C14H18O3/c1-9-4-10(2)6-12(5-9)13(15)7-11(3)8-14(16)17/h4-6,11H,7-8H2,1-3H3,(H,16,17)
InChIKeyZIAFOVWJWRSOIR-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.99
Rot. Bonds5

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

5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 2758615) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid
PubChem CID2758615
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid
SMILESCc1cc(C)cc(C(=O)CC(C)CC(=O)O)c1
InChIInChI=1S/C14H18O3/c1-9-4-10(2)6-12(5-9)13(15)7-11(3)8-14(16)17/h4-6,11H,7-8H2,1-3H3,(H,16,17)
InChIKeyZIAFOVWJWRSOIR-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

1-(3,5-dimethylphenyl)-3-methylhexan-1-one
CID 114968692
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212
3-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 24727227
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683
5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 24727249
1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one
CID 114962381
5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 24727207

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid (CID 2758615) is 5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid is Cc1cc(C)cc(C(=O)CC(C)CC(=O)O)c1.
What is the InChIKey of 5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is ZIAFOVWJWRSOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9-4-10(2)6-12(5-9)13(15)7-11(3)8-14(16)17/h4-6,11H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid?
5-(3,5-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-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 2758615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).