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

C12H14Cl2O2 — CID 81008936

IUPAC4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid
SMILESCC(Cc1ccc(Cl)cc1Cl)C(C)C(=O)O
InChIInChI=1S/C12H14Cl2O2/c1-7(8(2)12(15)16)5-9-3-4-10(13)6-11(9)14/h3-4,6-8H,5H2,1-2H3,(H,15,16)
InChIKeyZKUCZYRAJNOVOJ-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.89
Rot. Bonds4

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

4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid (PubChem CID 81008936) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid
PubChem CID81008936
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid
SMILESCC(Cc1ccc(Cl)cc1Cl)C(C)C(=O)O
InChIInChI=1S/C12H14Cl2O2/c1-7(8(2)12(15)16)5-9-3-4-10(13)6-11(9)14/h3-4,6-8H,5H2,1-2H3,(H,15,16)
InChIKeyZKUCZYRAJNOVOJ-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

(2S)-3-(2,4-dichlorophenyl)-2-methoxypropanoic acid
CID 99924303
3-(2,4-dichlorophenyl)-2-(4-methylphenyl)propanoic acid
CID 79436659
4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008051
1-(3-bromo-2-methyl-3-phenylpropyl)-2,4-dichlorobenzene
CID 104846527
2-[(2,4-dichlorophenyl)methyl-methylamino]propanoic acid
CID 62638137
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
2-chloro-3-(2,4-dichlorophenyl)propanoyl chloride
CID 21488826
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
2-[(2,4-dichlorophenyl)methyl]-3-methylbutan-1-ol
CID 66059189
3-(2,4-dichlorophenyl)-2-methylpropanal
CID 91884147
4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81009397
1-(2,4-dichlorophenyl)butan-2-ol;methanol
CID 144705825

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid?
The IUPAC name of 4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid (CID 81008936) is 4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid is CC(Cc1ccc(Cl)cc1Cl)C(C)C(=O)O.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid?
The InChIKey is ZKUCZYRAJNOVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-7(8(2)12(15)16)5-9-3-4-10(13)6-11(9)14/h3-4,6-8H,5H2,1-2H3,(H,15,16).
What are the key properties of 4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid?
4-(2,4-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-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 81008936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).