2-(2-bromobutanoyloxy)-4-methylpentanoic acid

C10H17BrO4 — CID 142615476

IUPAC2-(2-bromobutanoyloxy)-4-methylpentanoic acid
SMILESCCC(Br)C(=O)OC(CC(C)C)C(=O)O
InChIInChI=1S/C10H17BrO4/c1-4-7(11)10(14)15-8(9(12)13)5-6(2)3/h6-8H,4-5H2,1-3H3,(H,12,13)
InChIKeyJUFHWYBEDIEVIT-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.20
Rot. Bonds6

About 2-(2-bromobutanoyloxy)-4-methylpentanoic acid

2-(2-bromobutanoyloxy)-4-methylpentanoic acid (PubChem CID 142615476) has the molecular formula C10H17BrO4 and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-(2-bromobutanoyloxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(2-bromobutanoyloxy)-4-methylpentanoic acid
PubChem CID142615476
Molecular FormulaC10H17BrO4
Molecular Weight281.15 g/mol
Exact Mass280.03
IUPAC Name2-(2-bromobutanoyloxy)-4-methylpentanoic acid
SMILESCCC(Br)C(=O)OC(CC(C)C)C(=O)O
InChIInChI=1S/C10H17BrO4/c1-4-7(11)10(14)15-8(9(12)13)5-6(2)3/h6-8H,4-5H2,1-3H3,(H,12,13)
InChIKeyJUFHWYBEDIEVIT-UHFFFAOYSA-N
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromopropanoyloxy)-4-methylpentanoic acid
CID 142615474
(2R)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid
CID 118199112
(2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride
CID 53360483
(2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid
CID 22803540
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
(2S)-2-methoxy-4-methylpentanoic acid
CID 89093087
2-bromobutanoic acid;hydrochloride
CID 87779370
(2S)-4-methyl-2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxypentanoic acid
CID 11089264
4-methyl-2-(morpholine-4-carbonyloxy)pentanoic acid
CID 54452684
azane;2-bromobutanoic acid;hydrochloride
CID 174726055
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
4-bromo-5-butan-2-yloxy-5-oxopentanoic acid
CID 87355685

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromobutanoyloxy)-4-methylpentanoic acid?
The IUPAC name of 2-(2-bromobutanoyloxy)-4-methylpentanoic acid (CID 142615476) is 2-(2-bromobutanoyloxy)-4-methylpentanoic acid.
What is the SMILES notation for 2-(2-bromobutanoyloxy)-4-methylpentanoic acid?
The canonical SMILES for 2-(2-bromobutanoyloxy)-4-methylpentanoic acid is CCC(Br)C(=O)OC(CC(C)C)C(=O)O.
What is the InChIKey of 2-(2-bromobutanoyloxy)-4-methylpentanoic acid?
The InChIKey is JUFHWYBEDIEVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO4/c1-4-7(11)10(14)15-8(9(12)13)5-6(2)3/h6-8H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-(2-bromobutanoyloxy)-4-methylpentanoic acid?
2-(2-bromobutanoyloxy)-4-methylpentanoic acid has a molecular weight of 281.15 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromobutanoyloxy)-4-methylpentanoic acid is sourced from PubChem (CID 142615476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).