5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid

C13H15ClO3 — CID 91657626

IUPAC5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid
SMILESCc1cc(C(=O)CCCC(=O)O)cc(C)c1Cl
InChIInChI=1S/C13H15ClO3/c1-8-6-10(7-9(2)13(8)14)11(15)4-3-5-12(16)17/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyZJLZAHZNOBNECP-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.39
Rot. Bonds5

About 5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid

5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid (PubChem CID 91657626) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid
PubChem CID91657626
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid
SMILESCc1cc(C(=O)CCCC(=O)O)cc(C)c1Cl
InChIInChI=1S/C13H15ClO3/c1-8-6-10(7-9(2)13(8)14)11(15)4-3-5-12(16)17/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyZJLZAHZNOBNECP-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid
CID 24727152
1-(4-chloro-3,5-dimethylphenyl)butan-1-one
CID 91656871
8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid
CID 24727155
5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
CID 19348271
5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid
CID 2757592
5-oxo-5-(2,4,5-trimethylphenyl)pentanoic acid
CID 24727183
5-(4-hydroxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264606
5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid
CID 19348330
8-(2-methylphenyl)-8-oxooctanoic acid
CID 24726897
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
chloromethane;pentanedioic acid
CID 159659659
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid (CID 91657626) is 5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid is Cc1cc(C(=O)CCCC(=O)O)cc(C)c1Cl.
What is the InChIKey of 5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid?
The InChIKey is ZJLZAHZNOBNECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-8-6-10(7-9(2)13(8)14)11(15)4-3-5-12(16)17/h6-7H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid?
5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid has a molecular weight of 254.71 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 91657626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).