4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid

C13H18O3 — CID 62390532

IUPAC4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid
SMILESCCc1ccccc1C(O)C(C)CC(=O)O
InChIInChI=1S/C13H18O3/c1-3-10-6-4-5-7-11(10)13(16)9(2)8-12(14)15/h4-7,9,13,16H,3,8H2,1-2H3,(H,14,15)
InChIKeyLZRJUACVAXLXDH-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.39
Rot. Bonds5

About 4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid

4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid (PubChem CID 62390532) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid
PubChem CID62390532
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid
SMILESCCc1ccccc1C(O)C(C)CC(=O)O
InChIInChI=1S/C13H18O3/c1-3-10-6-4-5-7-11(10)13(16)9(2)8-12(14)15/h4-7,9,13,16H,3,8H2,1-2H3,(H,14,15)
InChIKeyLZRJUACVAXLXDH-UHFFFAOYSA-N
XLogP2.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile
CID 79132676
ethanol;1-(2-ethylphenyl)ethanol
CID 174807968
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
tert-butyl 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanoate
CID 66336885
2-(2-ethylphenyl)-2-fluoroacetic acid
CID 105425429
1-(2-ethylphenyl)-3-methylbutan-1-ol
CID 63901974
3-(2-ethylphenyl)-3-piperidin-1-ylpropanoic acid
CID 64526440
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596
carbonic acid;1,2-diethylbenzene
CID 89388803

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid (CID 62390532) is 4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid is CCc1ccccc1C(O)C(C)CC(=O)O.
What is the InChIKey of 4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid?
The InChIKey is LZRJUACVAXLXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-10-6-4-5-7-11(10)13(16)9(2)8-12(14)15/h4-7,9,13,16H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid?
4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 62390532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).