2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid

C13H17ClO3 — CID 83225914

IUPAC2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid
SMILESCC(CCc1ccccc1)(OCCCl)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-13(12(15)16,17-10-9-14)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16)
InChIKeyLHBXPJFVROIGOF-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.72
Rot. Bonds7

About 2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid

2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid (PubChem CID 83225914) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid
PubChem CID83225914
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid
SMILESCC(CCc1ccccc1)(OCCCl)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-13(12(15)16,17-10-9-14)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16)
InChIKeyLHBXPJFVROIGOF-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethoxy)-2-methyl-3-phenylpropanoic acid
CID 114990567
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid
CID 103377988
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
2-chloroethyl 3-phenylpropanoate
CID 13096483
1-bromo-3,3-dimethyl-5-phenylpentan-2-one
CID 164769527
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
2-ethyl-2-(2-phenylethoxy)butanoic acid
CID 114992375
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid?
The IUPAC name of 2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid (CID 83225914) is 2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid.
What is the SMILES notation for 2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid?
The canonical SMILES for 2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid is CC(CCc1ccccc1)(OCCCl)C(=O)O.
What is the InChIKey of 2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid?
The InChIKey is LHBXPJFVROIGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-13(12(15)16,17-10-9-14)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16).
What are the key properties of 2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid?
2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid has a molecular weight of 256.73 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-2-methyl-4-phenylbutanoic acid is sourced from PubChem (CID 83225914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).