(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid

C13H18O2 — CID 94240674

IUPAC(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
SMILESCC[C@H](Cc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C13H18O2/c1-4-12(13(14)15)8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3,(H,14,15)/t12-/m1/s1
InChIKeyJODIWSUQMIDEBX-GFCCVEGCSA-N
MW206.28 g/mol
LogP2.96
Rot. Bonds4

About (2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid

(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid (PubChem CID 94240674) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
PubChem CID94240674
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
SMILESCC[C@H](Cc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C13H18O2/c1-4-12(13(14)15)8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3,(H,14,15)/t12-/m1/s1
InChIKeyJODIWSUQMIDEBX-GFCCVEGCSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
CID 104681350
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500
2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid
CID 116998456
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891
2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973412
2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid
CID 116930605
2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid?
The IUPAC name of (2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid (CID 94240674) is (2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid.
What is the SMILES notation for (2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid?
The canonical SMILES for (2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid is CC[C@H](Cc1ccc(C)c(C)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid?
The InChIKey is JODIWSUQMIDEBX-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-12(13(14)15)8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3,(H,14,15)/t12-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid?
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid has a molecular weight of 206.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid is sourced from PubChem (CID 94240674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).