3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid

C14H19BrO2 — CID 117481908

IUPAC3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid
SMILESCC(C)c1cc(Br)cc(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C14H19BrO2/c1-9(2)10-5-11(7-12(15)6-10)14(3,4)8-13(16)17/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyIOLOIWRLHGQRHH-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.32
Rot. Bonds4

About 3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid

3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid (PubChem CID 117481908) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid
PubChem CID117481908
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid
SMILESCC(C)c1cc(Br)cc(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C14H19BrO2/c1-9(2)10-5-11(7-12(15)6-10)14(3,4)8-13(16)17/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyIOLOIWRLHGQRHH-UHFFFAOYSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-(4-Bromophenyl)propanoic acid
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CID 16769973
3-(3,5-Di-tert-butylphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid (CID 117481908) is 3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid is CC(C)c1cc(Br)cc(C(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid?
The InChIKey is IOLOIWRLHGQRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-9(2)10-5-11(7-12(15)6-10)14(3,4)8-13(16)17/h5-7,9H,8H2,1-4H3,(H,16,17).
What are the key properties of 3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid?
3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid has a molecular weight of 299.21 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117481908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).