8-bromo-4,4-dimethyloctanoic acid

C10H19BrO2 — CID 176602791

IUPAC8-bromo-4,4-dimethyloctanoic acid
SMILESCC(C)(CCCCBr)CCC(=O)O
InChIInChI=1S/C10H19BrO2/c1-10(2,6-3-4-8-11)7-5-9(12)13/h3-8H2,1-2H3,(H,12,13)
InChIKeyHERZNLCTORJIPS-UHFFFAOYSA-N
MW251.16 g/mol
LogP3.44
Rot. Bonds7

About 8-bromo-4,4-dimethyloctanoic acid

8-bromo-4,4-dimethyloctanoic acid (PubChem CID 176602791) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is 8-bromo-4,4-dimethyloctanoic acid.

Molecular Properties

Compound Name8-bromo-4,4-dimethyloctanoic acid
PubChem CID176602791
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name8-bromo-4,4-dimethyloctanoic acid
SMILESCC(C)(CCCCBr)CCC(=O)O
InChIInChI=1S/C10H19BrO2/c1-10(2,6-3-4-8-11)7-5-9(12)13/h3-8H2,1-2H3,(H,12,13)
InChIKeyHERZNLCTORJIPS-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid
CID 10109732
8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid
CID 59984690
8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid
CID 22743146
4,4-dimethylhexanoic acid
CID 12563914
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
4,4-dimethyl-6-oxoheptanoic acid
CID 15559932
7,7,14-trimethylpentadecanoic acid
CID 91490028
8-imidazol-1-yl-4,4-dimethyloctanoic acid;hydrochloride
CID 12870498
4,4-dimethyl-6-sulfamoylhexanoic acid
CID 10609142
6-(ethylamino)-4,4-dimethylhexanoic acid
CID 65287382
4,4,6,6,8,8-hexamethylnonanoic acid
CID 134471659
6-amino-4,4,6-trimethylheptanoic acid
CID 137482851

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4,4-dimethyloctanoic acid?
The IUPAC name of 8-bromo-4,4-dimethyloctanoic acid (CID 176602791) is 8-bromo-4,4-dimethyloctanoic acid.
What is the SMILES notation for 8-bromo-4,4-dimethyloctanoic acid?
The canonical SMILES for 8-bromo-4,4-dimethyloctanoic acid is CC(C)(CCCCBr)CCC(=O)O.
What is the InChIKey of 8-bromo-4,4-dimethyloctanoic acid?
The InChIKey is HERZNLCTORJIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2/c1-10(2,6-3-4-8-11)7-5-9(12)13/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 8-bromo-4,4-dimethyloctanoic acid?
8-bromo-4,4-dimethyloctanoic acid has a molecular weight of 251.16 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4,4-dimethyloctanoic acid is sourced from PubChem (CID 176602791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).