4-bromo-2-ethyl-2,4-dimethylhexanoic acid

C10H19BrO2 — CID 130468141

IUPAC4-bromo-2-ethyl-2,4-dimethylhexanoic acid
SMILESCCC(C)(Br)CC(C)(CC)C(=O)O
InChIInChI=1S/C10H19BrO2/c1-5-9(3,8(12)13)7-10(4,11)6-2/h5-7H2,1-4H3,(H,12,13)
InChIKeyQMHMZRIQHLSYDQ-UHFFFAOYSA-N
MW251.16 g/mol
LogP3.44
Rot. Bonds5

About 4-bromo-2-ethyl-2,4-dimethylhexanoic acid

4-bromo-2-ethyl-2,4-dimethylhexanoic acid (PubChem CID 130468141) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is 4-bromo-2-ethyl-2,4-dimethylhexanoic acid.

Molecular Properties

Compound Name4-bromo-2-ethyl-2,4-dimethylhexanoic acid
PubChem CID130468141
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name4-bromo-2-ethyl-2,4-dimethylhexanoic acid
SMILESCCC(C)(Br)CC(C)(CC)C(=O)O
InChIInChI=1S/C10H19BrO2/c1-5-9(3,8(12)13)7-10(4,11)6-2/h5-7H2,1-4H3,(H,12,13)
InChIKeyQMHMZRIQHLSYDQ-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,1,3,5-tetramethylheptane-1,3,5-tricarboxylic acid
CID 88566200
1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
CID 58114727
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-triacontamethylnonapentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosacarboxylic acid
CID 177116159
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tetratetracontamethylheptaoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontacarboxylic acid
CID 140793312
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecamethyltritriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecacarboxylic acid
CID 159235400
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylic acid
CID 118067410
3,5-dibromo-3,5-dimethylheptane
CID 137445681
(2S)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 124539750
2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexanoic acid
CID 90165917
2-(iodomethyl)-2-methylbutanoic acid
CID 155784783
2,3-dibromo-2-ethyl-3-methylbutanoic acid
CID 91152482
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-2,4-dimethylhexanoic acid?
The IUPAC name of 4-bromo-2-ethyl-2,4-dimethylhexanoic acid (CID 130468141) is 4-bromo-2-ethyl-2,4-dimethylhexanoic acid.
What is the SMILES notation for 4-bromo-2-ethyl-2,4-dimethylhexanoic acid?
The canonical SMILES for 4-bromo-2-ethyl-2,4-dimethylhexanoic acid is CCC(C)(Br)CC(C)(CC)C(=O)O.
What is the InChIKey of 4-bromo-2-ethyl-2,4-dimethylhexanoic acid?
The InChIKey is QMHMZRIQHLSYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2/c1-5-9(3,8(12)13)7-10(4,11)6-2/h5-7H2,1-4H3,(H,12,13).
What are the key properties of 4-bromo-2-ethyl-2,4-dimethylhexanoic acid?
4-bromo-2-ethyl-2,4-dimethylhexanoic acid has a molecular weight of 251.16 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-2,4-dimethylhexanoic acid is sourced from PubChem (CID 130468141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).