5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid

C13H15ClO3 — CID 146004305

IUPAC5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid
SMILESCc1c(Cl)cccc1C(=O)CC(C)CC(=O)O
InChIInChI=1S/C13H15ClO3/c1-8(7-13(16)17)6-12(15)10-4-3-5-11(14)9(10)2/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyAYQMLDDXDSFZJT-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.33
Rot. Bonds5

About 5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid

5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 146004305) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid
PubChem CID146004305
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid
SMILESCc1c(Cl)cccc1C(=O)CC(C)CC(=O)O
InChIInChI=1S/C13H15ClO3/c1-8(7-13(16)17)6-12(15)10-4-3-5-11(14)9(10)2/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyAYQMLDDXDSFZJT-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 24727249
1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
CID 107101520
(2S)-2-[(3-chloro-2-methylbenzoyl)amino]propanoic acid
CID 107095878
1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one
CID 107101742
3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 107097794
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
3-(2-chlorophenyl)butanoic acid
CID 54775987
2-(5-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)ethanone
CID 107101557
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 107095969
3-[(3-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361690
5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 134107047

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid (CID 146004305) is 5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid is Cc1c(Cl)cccc1C(=O)CC(C)CC(=O)O.
What is the InChIKey of 5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is AYQMLDDXDSFZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-8(7-13(16)17)6-12(15)10-4-3-5-11(14)9(10)2/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid?
5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid has a molecular weight of 254.71 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 146004305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).