4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid

C12H12Cl2O3 — CID 79415015

IUPAC4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2O3/c1-6(7(2)12(16)17)11(15)10-8(13)4-3-5-9(10)14/h3-7H,1-2H3,(H,16,17)
InChIKeyRGMPVDCTFGSWNQ-UHFFFAOYSA-N
MW275.13 g/mol
LogP3.53
Rot. Bonds4

About 4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid

4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 79415015) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID79415015
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Name4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2O3/c1-6(7(2)12(16)17)11(15)10-8(13)4-3-5-9(10)14/h3-7H,1-2H3,(H,16,17)
InChIKeyRGMPVDCTFGSWNQ-UHFFFAOYSA-N
XLogP3.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-dichlorophenyl)-2-methylpentane-1,4-dione
CID 64706690
4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81009397
3-(2-chlorophenyl)-2-methylbutanoic acid
CID 81008605
1-(2-chloro-6-propan-2-ylphenyl)ethanone
CID 157111113
2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile
CID 61314177
2-chloro-6-propan-2-yloxybenzoic acid
CID 28604889
CID 11251659
CID 11251659
4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 83230903
2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
CID 130883007
N,N-bis[(2R)-butan-2-yl]-2,6-dichlorobenzamide
CID 903787
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
propan-2-yl 2,6-dichlorobenzoate
CID 22149751

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid (CID 79415015) is 4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is RGMPVDCTFGSWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-6(7(2)12(16)17)11(15)10-8(13)4-3-5-9(10)14/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 275.13 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 79415015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).