4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid

C12H14Cl2O2 — CID 81009397

IUPAC4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid
SMILESCC(Cc1c(Cl)cccc1Cl)C(C)C(=O)O
InChIInChI=1S/C12H14Cl2O2/c1-7(8(2)12(15)16)6-9-10(13)4-3-5-11(9)14/h3-5,7-8H,6H2,1-2H3,(H,15,16)
InChIKeyNKXHTBQWFRPUSO-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.89
Rot. Bonds4

About 4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid

4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid (PubChem CID 81009397) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid
PubChem CID81009397
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid
SMILESCC(Cc1c(Cl)cccc1Cl)C(C)C(=O)O
InChIInChI=1S/C12H14Cl2O2/c1-7(8(2)12(15)16)6-9-10(13)4-3-5-11(9)14/h3-5,7-8H,6H2,1-2H3,(H,15,16)
InChIKeyNKXHTBQWFRPUSO-UHFFFAOYSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2,6-dichlorophenyl)methyl]propanedioic acid
CID 170895382
1,3-dichloro-2-(3-chloro-2-methylbutyl)benzene
CID 63459849
3-(2,6-dichlorophenyl)-2-methyl-1-phenylpropan-1-one
CID 113460047
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81008936
4-(2,6-dichlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79415015
2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid
CID 60982347
2-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propanoic acid
CID 79439415
2-[1-(2,6-dichlorophenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83925000
3-(2,6-dichlorophenyl)-N,2-dimethyl-1-phenylpropan-1-amine
CID 104845376
dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid?
The IUPAC name of 4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid (CID 81009397) is 4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid?
The canonical SMILES for 4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid is CC(Cc1c(Cl)cccc1Cl)C(C)C(=O)O.
What is the InChIKey of 4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid?
The InChIKey is NKXHTBQWFRPUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-7(8(2)12(15)16)6-9-10(13)4-3-5-11(9)14/h3-5,7-8H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid?
4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid has a molecular weight of 261.15 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 81009397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).