4-(3,4-dichlorophenoxy)-2-methylbutanoic acid

C11H12Cl2O3 — CID 82091070

IUPAC4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
SMILESCC(CCOc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H12Cl2O3/c1-7(11(14)15)4-5-16-8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyYONMCGAUEGRYQB-UHFFFAOYSA-N
MW263.12 g/mol
LogP3.48
Rot. Bonds5

About 4-(3,4-dichlorophenoxy)-2-methylbutanoic acid

4-(3,4-dichlorophenoxy)-2-methylbutanoic acid (PubChem CID 82091070) has the molecular formula C11H12Cl2O3 and a molecular weight of 263.12 g/mol. Its IUPAC name is 4-(3,4-dichlorophenoxy)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
PubChem CID82091070
Molecular FormulaC11H12Cl2O3
Molecular Weight263.12 g/mol
Exact Mass262.02
IUPAC Name4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
SMILESCC(CCOc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H12Cl2O3/c1-7(11(14)15)4-5-16-8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyYONMCGAUEGRYQB-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid
CID 21493879
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
2-chloro-5-(3-hydroxybutoxy)benzoic acid
CID 106500843
(2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid
CID 122044613
2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 61242581
2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084815
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839
methyl (2S)-4-(3-chloro-4-formylphenoxy)-2-methylbutanoate
CID 178028992
N-[2-(3,4-dichlorophenoxy)ethyl]acetamide
CID 51066305
3-(3,4-dichlorophenoxy)propylcarbamic acid
CID 89477736
4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
CID 95459695
4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81064443

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenoxy)-2-methylbutanoic acid?
The IUPAC name of 4-(3,4-dichlorophenoxy)-2-methylbutanoic acid (CID 82091070) is 4-(3,4-dichlorophenoxy)-2-methylbutanoic acid.
What is the SMILES notation for 4-(3,4-dichlorophenoxy)-2-methylbutanoic acid?
The canonical SMILES for 4-(3,4-dichlorophenoxy)-2-methylbutanoic acid is CC(CCOc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-(3,4-dichlorophenoxy)-2-methylbutanoic acid?
The InChIKey is YONMCGAUEGRYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O3/c1-7(11(14)15)4-5-16-8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-(3,4-dichlorophenoxy)-2-methylbutanoic acid?
4-(3,4-dichlorophenoxy)-2-methylbutanoic acid has a molecular weight of 263.12 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenoxy)-2-methylbutanoic acid is sourced from PubChem (CID 82091070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).