(2R)-2-(3,5-dimethylphenoxy)butanoic acid

C12H16O3 — CID 7016341

IUPAC(2R)-2-(3,5-dimethylphenoxy)butanoic acid
SMILESCC[C@@H](Oc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C12H16O3/c1-4-11(12(13)14)15-10-6-8(2)5-9(3)7-10/h5-7,11H,4H2,1-3H3,(H,13,14)/t11-/m1/s1
InChIKeyCEMWDKOEAHBYQZ-LLVKDONJSA-N
MW208.26 g/mol
LogP2.55
Rot. Bonds4

About (2R)-2-(3,5-dimethylphenoxy)butanoic acid

(2R)-2-(3,5-dimethylphenoxy)butanoic acid (PubChem CID 7016341) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethylphenoxy)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethylphenoxy)butanoic acid
PubChem CID7016341
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2R)-2-(3,5-dimethylphenoxy)butanoic acid
SMILESCC[C@@H](Oc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C12H16O3/c1-4-11(12(13)14)15-10-6-8(2)5-9(3)7-10/h5-7,11H,4H2,1-3H3,(H,13,14)/t11-/m1/s1
InChIKeyCEMWDKOEAHBYQZ-LLVKDONJSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylphenoxy)butanoic acid
CID 4778922
(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 40579734
2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 13218780
(2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100530945
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
(2R)-3-(3,5-dichlorophenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100540705
(2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100548952
2-(4-bromo-3-methylphenoxy)butanoic acid
CID 54792675
2-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 43808807
2-(3,5-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 17034416
N-cyclopentyl-2-(3,5-dimethylphenoxy)butanamide
CID 17034466
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethylphenoxy)butanoic acid?
The IUPAC name of (2R)-2-(3,5-dimethylphenoxy)butanoic acid (CID 7016341) is (2R)-2-(3,5-dimethylphenoxy)butanoic acid.
What is the SMILES notation for (2R)-2-(3,5-dimethylphenoxy)butanoic acid?
The canonical SMILES for (2R)-2-(3,5-dimethylphenoxy)butanoic acid is CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of (2R)-2-(3,5-dimethylphenoxy)butanoic acid?
The InChIKey is CEMWDKOEAHBYQZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-11(12(13)14)15-10-6-8(2)5-9(3)7-10/h5-7,11H,4H2,1-3H3,(H,13,14)/t11-/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethylphenoxy)butanoic acid?
(2R)-2-(3,5-dimethylphenoxy)butanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethylphenoxy)butanoic acid is sourced from PubChem (CID 7016341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).