(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid

C14H20O3 — CID 100528815

IUPAC(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
SMILESCc1ccc(C[C@@H](OC(C)C)C(=O)O)cc1C
InChIInChI=1S/C14H20O3/c1-9(2)17-13(14(15)16)8-12-6-5-10(3)11(4)7-12/h5-7,9,13H,8H2,1-4H3,(H,15,16)/t13-/m1/s1
InChIKeyVRKGEFYXEWYANG-CYBMUJFWSA-N
MW236.31 g/mol
LogP2.72
Rot. Bonds5

About (2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid

(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid (PubChem CID 100528815) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
PubChem CID100528815
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
SMILESCc1ccc(C[C@@H](OC(C)C)C(=O)O)cc1C
InChIInChI=1S/C14H20O3/c1-9(2)17-13(14(15)16)8-12-6-5-10(3)11(4)7-12/h5-7,9,13H,8H2,1-4H3,(H,15,16)/t13-/m1/s1
InChIKeyVRKGEFYXEWYANG-CYBMUJFWSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
(2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid
CID 142781477
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571
(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100528680
3-[3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000529
(2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528397
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973412
(2R)-2-(3,4-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531124
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid?
The IUPAC name of (2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid (CID 100528815) is (2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for (2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid?
The canonical SMILES for (2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid is Cc1ccc(C[C@@H](OC(C)C)C(=O)O)cc1C.
What is the InChIKey of (2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid?
The InChIKey is VRKGEFYXEWYANG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(2)17-13(14(15)16)8-12-6-5-10(3)11(4)7-12/h5-7,9,13H,8H2,1-4H3,(H,15,16)/t13-/m1/s1.
What are the key properties of (2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid?
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 100528815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).