3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid

C13H13Cl3O3 — CID 105349519

IUPAC3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl3O3/c1-13(2,6-11(18)19)5-10(17)12-8(15)3-7(14)4-9(12)16/h3-4H,5-6H2,1-2H3,(H,18,19)
InChIKeyCTDUBMZFSSAZQL-UHFFFAOYSA-N
MW323.60 g/mol
LogP4.72
Rot. Bonds5

About 3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid

3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid (PubChem CID 105349519) has the molecular formula C13H13Cl3O3 and a molecular weight of 323.60 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid
PubChem CID105349519
Molecular FormulaC13H13Cl3O3
Molecular Weight323.60 g/mol
Exact Mass321.99
IUPAC Name3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl3O3/c1-13(2,6-11(18)19)5-10(17)12-8(15)3-7(14)4-9(12)16/h3-4H,5-6H2,1-2H3,(H,18,19)
InChIKeyCTDUBMZFSSAZQL-UHFFFAOYSA-N
XLogP4.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(2,4,6-trichlorophenyl)ethanone
CID 70444583
5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 80532588
2-phenyl-1-(2,4,6-trichlorophenyl)ethanone
CID 105349057
5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 79736291
5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 79997573
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
CID 105349697
5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 146004499
2-[1-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]cyclopentyl]acetic acid
CID 105349518
5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 5070588
3,3-dimethyl-5-oxohexanoic acid
CID 11332610
5-(2-ethylphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 146004431

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid (CID 105349519) is 3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid is CC(C)(CC(=O)O)CC(=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid?
The InChIKey is CTDUBMZFSSAZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3O3/c1-13(2,6-11(18)19)5-10(17)12-8(15)3-7(14)4-9(12)16/h3-4H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid?
3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid has a molecular weight of 323.60 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid is sourced from PubChem (CID 105349519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).