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

3-methyl-3-(3-propan-2-ylphenyl)butanoic acid
CID 117314732
3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
CID 117466848
3-(3-bromo-5-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466917
3-(3-hydroxy-2-methoxy-5-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419951
3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid
CID 117485174
3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117424550
2-bromo-1-(3-bromo-5-propan-2-ylphenyl)ethanone
CID 137347192
3-methyl-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79019407
3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene
CID 160659655
4-amino-3-methyl-3-(4-propan-2-ylphenyl)pentanoic acid
CID 66096034
3-hydroxy-3-(2-methyl-5-propan-2-ylphenyl)butanoic acid
CID 82476446
3-(4-bromo-2-ethylphenyl)-3-methylbutanoic acid
CID 117459003

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).