4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid

C13H17ClO2 — CID 171407879

IUPAC4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid
SMILESCCC(C)(CCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H17ClO2/c1-3-13(2,12(15)16)9-8-10-4-6-11(14)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyQHIDURUDWRMUBI-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.77
Rot. Bonds5

About 4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid

4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid (PubChem CID 171407879) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid
PubChem CID171407879
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid
SMILESCCC(C)(CCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H17ClO2/c1-3-13(2,12(15)16)9-8-10-4-6-11(14)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyQHIDURUDWRMUBI-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid
CID 163777992
2-chloro-4-(4-chlorophenyl)-2-methylbutanamide
CID 67225206
7-(4-chlorophenyl)-2-hydroxy-2-methylheptanoic acid
CID 150559838
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
CID 70178443
[4-(4-chlorophenyl)-2-hydroxybutan-2-yl]-hydroxy-oxophosphanium
CID 70486859
(2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid
CID 67215910
2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79790533
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860
2-[(2,5-dichlorophenyl)methyl]-2-methylpentanoic acid
CID 65316987
2-(hydroxymethyl)-2-methyl-4-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]butanoic acid
CID 20722165
2-(4-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]acetamide
CID 52906943

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid (CID 171407879) is 4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid is CCC(C)(CCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid?
The InChIKey is QHIDURUDWRMUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-3-13(2,12(15)16)9-8-10-4-6-11(14)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid?
4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid has a molecular weight of 240.73 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid is sourced from PubChem (CID 171407879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).