2-ethyl-4-hydroxy-3-phenylbutanoic acid

C12H16O3 — CID 57232329

IUPAC2-ethyl-4-hydroxy-3-phenylbutanoic acid
SMILESCCC(C(=O)O)C(CO)c1ccccc1
InChIInChI=1S/C12H16O3/c1-2-10(12(14)15)11(8-13)9-6-4-3-5-7-9/h3-7,10-11,13H,2,8H2,1H3,(H,14,15)
InChIKeyQHDWDJIJFAESSS-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds5

About 2-ethyl-4-hydroxy-3-phenylbutanoic acid

2-ethyl-4-hydroxy-3-phenylbutanoic acid (PubChem CID 57232329) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-ethyl-4-hydroxy-3-phenylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-4-hydroxy-3-phenylbutanoic acid
PubChem CID57232329
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-ethyl-4-hydroxy-3-phenylbutanoic acid
SMILESCCC(C(=O)O)C(CO)c1ccccc1
InChIInChI=1S/C12H16O3/c1-2-10(12(14)15)11(8-13)9-6-4-3-5-7-9/h3-7,10-11,13H,2,8H2,1H3,(H,14,15)
InChIKeyQHDWDJIJFAESSS-UHFFFAOYSA-N
XLogP1.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-3-(1-phenylpropyl)butanedioic acid
CID 20603732
2-ethyl-4-phenyl-3-propylhexanoic acid
CID 70503119
2-ethyl-3-phenylpentanamide
CID 59893710
4,4-dimethyl-2-phenylpentane-1,3-diol
CID 91566157
3,4-diphenylhexanoic acid
CID 153127747
oxalic acid;1-phenylpropylbenzene
CID 67824543
(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
2-amino-3-hydroxypropanoic acid;1-phenylpropan-1-ol
CID 174962232
(2S)-2-(1-phenylpropylamino)propanoic acid
CID 90916236
[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
(2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid
CID 87094828
2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid
CID 91113371

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-hydroxy-3-phenylbutanoic acid?
The IUPAC name of 2-ethyl-4-hydroxy-3-phenylbutanoic acid (CID 57232329) is 2-ethyl-4-hydroxy-3-phenylbutanoic acid.
What is the SMILES notation for 2-ethyl-4-hydroxy-3-phenylbutanoic acid?
The canonical SMILES for 2-ethyl-4-hydroxy-3-phenylbutanoic acid is CCC(C(=O)O)C(CO)c1ccccc1.
What is the InChIKey of 2-ethyl-4-hydroxy-3-phenylbutanoic acid?
The InChIKey is QHDWDJIJFAESSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-10(12(14)15)11(8-13)9-6-4-3-5-7-9/h3-7,10-11,13H,2,8H2,1H3,(H,14,15).
What are the key properties of 2-ethyl-4-hydroxy-3-phenylbutanoic acid?
2-ethyl-4-hydroxy-3-phenylbutanoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-hydroxy-3-phenylbutanoic acid is sourced from PubChem (CID 57232329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).