(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid

C12H12Cl2O3 — CID 26595905

IUPAC(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
SMILESC[C@@H](CC(=O)O)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2O3/c1-7(5-12(16)17)4-11(15)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyZTILJBHQENWYQA-SSDOTTSWSA-N
MW275.13 g/mol
LogP3.68
Rot. Bonds5

About (3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid

(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 26595905) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is (3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
PubChem CID26595905
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Name(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
SMILESC[C@@H](CC(=O)O)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2O3/c1-7(5-12(16)17)4-11(15)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyZTILJBHQENWYQA-SSDOTTSWSA-N
XLogP3.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
CID 97293310
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322800
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807
5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62965218
5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 2758615
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
(2R)-4-(3,4-dichlorophenyl)-2-methanethioyl-4-oxobutanoic acid
CID 20708488
5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 55155396
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid (CID 26595905) is (3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid is C[C@@H](CC(=O)O)CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is ZTILJBHQENWYQA-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-7(5-12(16)17)4-11(15)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)/t7-/m1/s1.
What are the key properties of (3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid?
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid has a molecular weight of 275.13 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 26595905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).