3-bromo-4,4-dimethylpentanoic acid

C7H13BrO2 — CID 22471981

IUPAC3-bromo-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(Br)CC(=O)O
InChIInChI=1S/C7H13BrO2/c1-7(2,3)5(8)4-6(9)10/h5H,4H2,1-3H3,(H,9,10)
InChIKeyORSJKCJMOCXKCJ-UHFFFAOYSA-N
MW209.08 g/mol
LogP2.27
Rot. Bonds2

About 3-bromo-4,4-dimethylpentanoic acid

3-bromo-4,4-dimethylpentanoic acid (PubChem CID 22471981) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 3-bromo-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-bromo-4,4-dimethylpentanoic acid
PubChem CID22471981
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name3-bromo-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(Br)CC(=O)O
InChIInChI=1S/C7H13BrO2/c1-7(2,3)5(8)4-6(9)10/h5H,4H2,1-3H3,(H,9,10)
InChIKeyORSJKCJMOCXKCJ-UHFFFAOYSA-N
XLogP2.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4,4-dimethylpentanoic acid
CID 87203754
3-amino-4,4-dimethylpentanoic acid;hydrochloride
CID 89306426
3-[tert-butyl(dimethyl)silyl]-4-methylpentanoic acid
CID 141142277
4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid
CID 87324997
4-amino-3,5,5-trimethylhexanoic acid
CID 116938121
(3R)-4,4-dimethyl-3-(methylamino)pentanoic acid;hydrochloride
CID 170900105
3-bromo-3-fluoropropanoic acid
CID 10986714
3-amino-3-bromopropanoic acid
CID 88756244
(2R)-2-bromobutanedioic acid
CID 6995506
4,4-dimethyl-3-(2-oxoethyl)pentanoic acid
CID 174460032
3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid
CID 158829746
4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid
CID 147876224

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,4-dimethylpentanoic acid?
The IUPAC name of 3-bromo-4,4-dimethylpentanoic acid (CID 22471981) is 3-bromo-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-bromo-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-bromo-4,4-dimethylpentanoic acid is CC(C)(C)C(Br)CC(=O)O.
What is the InChIKey of 3-bromo-4,4-dimethylpentanoic acid?
The InChIKey is ORSJKCJMOCXKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-7(2,3)5(8)4-6(9)10/h5H,4H2,1-3H3,(H,9,10).
What are the key properties of 3-bromo-4,4-dimethylpentanoic acid?
3-bromo-4,4-dimethylpentanoic acid has a molecular weight of 209.08 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,4-dimethylpentanoic acid is sourced from PubChem (CID 22471981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).