4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid

C13H15ClO3 — CID 82120212

IUPAC4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
SMILESCc1ccc(C)c(C(=O)C(Cl)CCC(=O)O)c1
InChIInChI=1S/C13H15ClO3/c1-8-3-4-9(2)10(7-8)13(17)11(14)5-6-12(15)16/h3-4,7,11H,5-6H2,1-2H3,(H,15,16)
InChIKeyYWDDNAJNNKNEOD-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.96
Rot. Bonds5

About 4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid

4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid (PubChem CID 82120212) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
PubChem CID82120212
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
SMILESCc1ccc(C)c(C(=O)C(Cl)CCC(=O)O)c1
InChIInChI=1S/C13H15ClO3/c1-8-3-4-9(2)10(7-8)13(17)11(14)5-6-12(15)16/h3-4,7,11H,5-6H2,1-2H3,(H,15,16)
InChIKeyYWDDNAJNNKNEOD-UHFFFAOYSA-N
XLogP2.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(3,4-dimethylphenyl)-5-oxopentanoic acid
CID 82120211
4-(butylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
CID 82349643
5-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 82009424
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 120689364
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate
CID 82477379
(E)-5-(2,5-dimethylphenyl)hex-4-enoic acid
CID 82079316
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82349573
4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid
CID 103440161
4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
CID 82121551
2-(dimethylamino)-1-(2,5-dimethylphenyl)propan-1-one
CID 43794767

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid?
The IUPAC name of 4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid (CID 82120212) is 4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid is Cc1ccc(C)c(C(=O)C(Cl)CCC(=O)O)c1.
What is the InChIKey of 4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid?
The InChIKey is YWDDNAJNNKNEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-8-3-4-9(2)10(7-8)13(17)11(14)5-6-12(15)16/h3-4,7,11H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid?
4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid has a molecular weight of 254.71 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 82120212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).