3-[1-(3-tert-butylphenyl)ethyl]benzoic acid

C19H22O2 — CID 175005930

IUPAC3-[1-(3-tert-butylphenyl)ethyl]benzoic acid
SMILESCC(c1cccc(C(=O)O)c1)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C19H22O2/c1-13(14-7-5-9-16(11-14)18(20)21)15-8-6-10-17(12-15)19(2,3)4/h5-13H,1-4H3,(H,20,21)
InChIKeyVLAFKYDRMCWYOD-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.83
Rot. Bonds3

About 3-[1-(3-tert-butylphenyl)ethyl]benzoic acid

3-[1-(3-tert-butylphenyl)ethyl]benzoic acid (PubChem CID 175005930) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[1-(3-tert-butylphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[1-(3-tert-butylphenyl)ethyl]benzoic acid
PubChem CID175005930
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name3-[1-(3-tert-butylphenyl)ethyl]benzoic acid
SMILESCC(c1cccc(C(=O)O)c1)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C19H22O2/c1-13(14-7-5-9-16(11-14)18(20)21)15-8-6-10-17(12-15)19(2,3)4/h5-13H,1-4H3,(H,20,21)
InChIKeyVLAFKYDRMCWYOD-UHFFFAOYSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid
CID 115034640
3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid
CID 115025774
3-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83855998
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
CID 130673379
3-(2-carboxypropan-2-yl)benzoic acid
CID 19965411
3-(1-bromo-1-carboxyethyl)benzoic acid
CID 91538615
3-(1,5-dihydroxyhexyl)benzoic acid
CID 175571650
1-tert-butyl-3-[1-(3-tert-butylphenyl)propyl]benzene
CID 101326642
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-tert-butylphenyl)ethyl]benzoic acid?
The IUPAC name of 3-[1-(3-tert-butylphenyl)ethyl]benzoic acid (CID 175005930) is 3-[1-(3-tert-butylphenyl)ethyl]benzoic acid.
What is the SMILES notation for 3-[1-(3-tert-butylphenyl)ethyl]benzoic acid?
The canonical SMILES for 3-[1-(3-tert-butylphenyl)ethyl]benzoic acid is CC(c1cccc(C(=O)O)c1)c1cccc(C(C)(C)C)c1.
What is the InChIKey of 3-[1-(3-tert-butylphenyl)ethyl]benzoic acid?
The InChIKey is VLAFKYDRMCWYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-13(14-7-5-9-16(11-14)18(20)21)15-8-6-10-17(12-15)19(2,3)4/h5-13H,1-4H3,(H,20,21).
What are the key properties of 3-[1-(3-tert-butylphenyl)ethyl]benzoic acid?
3-[1-(3-tert-butylphenyl)ethyl]benzoic acid has a molecular weight of 282.38 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-tert-butylphenyl)ethyl]benzoic acid is sourced from PubChem (CID 175005930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).