2-ethyl-4-phenylbutanoic acid;hydrochloride

C12H17ClO2 — CID 174946521

IUPAC2-ethyl-4-phenylbutanoic acid;hydrochloride
SMILESCCC(CCc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C12H16O2.ClH/c1-2-11(12(13)14)9-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9H2,1H3,(H,13,14);1H
InChIKeyGNUBWJREPZFKBZ-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.15
Rot. Bonds5

About 2-ethyl-4-phenylbutanoic acid;hydrochloride

2-ethyl-4-phenylbutanoic acid;hydrochloride (PubChem CID 174946521) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 2-ethyl-4-phenylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-ethyl-4-phenylbutanoic acid;hydrochloride
PubChem CID174946521
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name2-ethyl-4-phenylbutanoic acid;hydrochloride
SMILESCCC(CCc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C12H16O2.ClH/c1-2-11(12(13)14)9-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9H2,1H3,(H,13,14);1H
InChIKeyGNUBWJREPZFKBZ-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
(3-ethyl-4-methylpent-4-enyl)benzene
CID 123220776
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
4-amino-4-oxo-2-(2-phenylethyl)butanoic acid
CID 67288843
4-ethyl-1-phenylhexan-3-one
CID 71072308
2-methyl-4-phenylbutanoic acid
CID 66896591
3-(2-hydroxyethyl)-5-phenylpentan-2-one
CID 103344035
(3S,7R)-3,7-diethyl-9-phenylnonan-2-one
CID 101041675
2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid
CID 139674741
5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid
CID 158421860
4-(2-carboxyethylcarbamoyl)-6-phenyl-2-(2-phenylethyl)hexanoic acid
CID 14557712

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-phenylbutanoic acid;hydrochloride?
The IUPAC name of 2-ethyl-4-phenylbutanoic acid;hydrochloride (CID 174946521) is 2-ethyl-4-phenylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-ethyl-4-phenylbutanoic acid;hydrochloride?
The canonical SMILES for 2-ethyl-4-phenylbutanoic acid;hydrochloride is CCC(CCc1ccccc1)C(=O)O.Cl.
What is the InChIKey of 2-ethyl-4-phenylbutanoic acid;hydrochloride?
The InChIKey is GNUBWJREPZFKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.ClH/c1-2-11(12(13)14)9-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9H2,1H3,(H,13,14);1H.
What are the key properties of 2-ethyl-4-phenylbutanoic acid;hydrochloride?
2-ethyl-4-phenylbutanoic acid;hydrochloride has a molecular weight of 228.72 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-phenylbutanoic acid;hydrochloride is sourced from PubChem (CID 174946521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).