3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid

C13H18O3 — CID 62397670

IUPAC3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
SMILESCc1cccc(C(O)C(C)(C)C(=O)O)c1C
InChIInChI=1S/C13H18O3/c1-8-6-5-7-10(9(8)2)11(14)13(3,4)12(15)16/h5-7,11,14H,1-4H3,(H,15,16)
InChIKeyBBDXBULGLBCRNH-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.45
Rot. Bonds3

About 3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid

3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid (PubChem CID 62397670) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
PubChem CID62397670
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
SMILESCc1cccc(C(O)C(C)(C)C(=O)O)c1C
InChIInChI=1S/C13H18O3/c1-8-6-5-7-10(9(8)2)11(14)13(3,4)12(15)16/h5-7,11,14H,1-4H3,(H,15,16)
InChIKeyBBDXBULGLBCRNH-UHFFFAOYSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylphenyl)-2-methylpropane-1,2-diol
CID 103449136
2-(diethylamino)-1-(2,3-dimethylphenyl)-2-methylpropan-1-ol
CID 79053151
2-amino-5-(2,3-dimethylphenyl)-2,4-dimethylhexanoic acid
CID 151150433
2-amino-4-(2,3-dimethylphenyl)-2-methylpentanoic acid
CID 150425613
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
1-(2,3-dimethylphenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-ol
CID 79056113
2-amino-4-(2,3-dimethylphenyl)-2-methylhexanoic acid
CID 151596439
2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62396265
methyl (3R)-3-amino-3-(2,3-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240511
(2S)-2-(2,3-dimethylphenyl)propanoyl chloride
CID 177150078
(4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione
CID 54403518
2-(2,3-dimethylphenyl)butanedioic acid
CID 70454411

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid (CID 62397670) is 3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid is Cc1cccc(C(O)C(C)(C)C(=O)O)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid?
The InChIKey is BBDXBULGLBCRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-6-5-7-10(9(8)2)11(14)13(3,4)12(15)16/h5-7,11,14H,1-4H3,(H,15,16).
What are the key properties of 3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid?
3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-3-hydroxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 62397670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).