3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid

C16H23BrO4 — CID 66724104

IUPAC3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid
SMILESCOCCOc1ccc(Br)c(C(CC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C16H23BrO4/c1-16(2,3)13(10-15(18)19)12-9-11(5-6-14(12)17)21-8-7-20-4/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyDGOUPFUFYGGAMY-UHFFFAOYSA-N
MW359.26 g/mol
LogP4.08
Rot. Bonds7

About 3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid

3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid (PubChem CID 66724104) has the molecular formula C16H23BrO4 and a molecular weight of 359.26 g/mol. Its IUPAC name is 3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid
PubChem CID66724104
Molecular FormulaC16H23BrO4
Molecular Weight359.26 g/mol
Exact Mass358.08
IUPAC Name3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid
SMILESCOCCOc1ccc(Br)c(C(CC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C16H23BrO4/c1-16(2,3)13(10-15(18)19)12-9-11(5-6-14(12)17)21-8-7-20-4/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyDGOUPFUFYGGAMY-UHFFFAOYSA-N
XLogP4.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid (CID 66724104) is 3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid is COCCOc1ccc(Br)c(C(CC(=O)O)C(C)(C)C)c1.
What is the InChIKey of 3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid?
The InChIKey is DGOUPFUFYGGAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO4/c1-16(2,3)13(10-15(18)19)12-9-11(5-6-14(12)17)21-8-7-20-4/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,19).
What are the key properties of 3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid?
3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid has a molecular weight of 359.26 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-(2-methoxyethoxy)phenyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 66724104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).