4-(2-bromobutoxy)-2-methylbutanoic acid

C9H17BrO3 — CID 174358839

IUPAC4-(2-bromobutoxy)-2-methylbutanoic acid
SMILESCCC(Br)COCCC(C)C(=O)O
InChIInChI=1S/C9H17BrO3/c1-3-8(10)6-13-5-4-7(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyQEOAGWSKPZSWCJ-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.29
Rot. Bonds7

About 4-(2-bromobutoxy)-2-methylbutanoic acid

4-(2-bromobutoxy)-2-methylbutanoic acid (PubChem CID 174358839) has the molecular formula C9H17BrO3 and a molecular weight of 253.14 g/mol. Its IUPAC name is 4-(2-bromobutoxy)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-bromobutoxy)-2-methylbutanoic acid
PubChem CID174358839
Molecular FormulaC9H17BrO3
Molecular Weight253.14 g/mol
Exact Mass252.04
IUPAC Name4-(2-bromobutoxy)-2-methylbutanoic acid
SMILESCCC(Br)COCCC(C)C(=O)O
InChIInChI=1S/C9H17BrO3/c1-3-8(10)6-13-5-4-7(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyQEOAGWSKPZSWCJ-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(3-hydroxypropoxy)propoxy]-2-methylbutanoic acid
CID 58617990
azane;4-methoxy-2-methylbutanoic acid
CID 174560200
(2R,6R)-2,6-dimethyloctanoic acid
CID 100977919
6-ethoxy-2-methylhexanoic acid
CID 21074373
(2S)-3-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoic acid
CID 87267502
3-(2-butoxyethoxy)-2-methylpropanoic acid
CID 43537971
(2S)-4-fluoro-2-methylbutanoic acid
CID 89258003
CID 159174397
CID 159174397
[(2S)-2-bromobutyl] acetate
CID 12597024
[(2R)-2-bromobutyl] acetate
CID 91998808
2-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanedioic acid
CID 175405425
iron;2-methylbutanoic acid
CID 175205801

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromobutoxy)-2-methylbutanoic acid?
The IUPAC name of 4-(2-bromobutoxy)-2-methylbutanoic acid (CID 174358839) is 4-(2-bromobutoxy)-2-methylbutanoic acid.
What is the SMILES notation for 4-(2-bromobutoxy)-2-methylbutanoic acid?
The canonical SMILES for 4-(2-bromobutoxy)-2-methylbutanoic acid is CCC(Br)COCCC(C)C(=O)O.
What is the InChIKey of 4-(2-bromobutoxy)-2-methylbutanoic acid?
The InChIKey is QEOAGWSKPZSWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3/c1-3-8(10)6-13-5-4-7(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 4-(2-bromobutoxy)-2-methylbutanoic acid?
4-(2-bromobutoxy)-2-methylbutanoic acid has a molecular weight of 253.14 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromobutoxy)-2-methylbutanoic acid is sourced from PubChem (CID 174358839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).