2-(2-bromo-3-oxopropoxy)octanoic acid

C11H19BrO4 — CID 87701125

IUPAC2-(2-bromo-3-oxopropoxy)octanoic acid
SMILESCCCCCCC(OCC(Br)C=O)C(=O)O
InChIInChI=1S/C11H19BrO4/c1-2-3-4-5-6-10(11(14)15)16-8-9(12)7-13/h7,9-10H,2-6,8H2,1H3,(H,14,15)
InChIKeyWYSWLGNDYQABCS-UHFFFAOYSA-N
MW295.17 g/mol
LogP2.39
Rot. Bonds10

About 2-(2-bromo-3-oxopropoxy)octanoic acid

2-(2-bromo-3-oxopropoxy)octanoic acid (PubChem CID 87701125) has the molecular formula C11H19BrO4 and a molecular weight of 295.17 g/mol. Its IUPAC name is 2-(2-bromo-3-oxopropoxy)octanoic acid.

Molecular Properties

Compound Name2-(2-bromo-3-oxopropoxy)octanoic acid
PubChem CID87701125
Molecular FormulaC11H19BrO4
Molecular Weight295.17 g/mol
Exact Mass294.05
IUPAC Name2-(2-bromo-3-oxopropoxy)octanoic acid
SMILESCCCCCCC(OCC(Br)C=O)C(=O)O
InChIInChI=1S/C11H19BrO4/c1-2-3-4-5-6-10(11(14)15)16-8-9(12)7-13/h7,9-10H,2-6,8H2,1H3,(H,14,15)
InChIKeyWYSWLGNDYQABCS-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyicosanoic acid
CID 86106777
2-decoxydecanoic acid
CID 152638766
2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid
CID 10010065
2-ethoxy-7-oxoheptanoic acid
CID 141127524
2-diethoxyphosphoryloxyundecanoic acid
CID 140606222
2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
2-bromooxyheptanoic acid
CID 151321599
2-methoxypentacosanoic acid
CID 10476799
2-(2-methylpentoxy)hexanoic acid
CID 103282733
(2S)-2-acetyloxydodecanoic acid
CID 90302969
2-acetyloxyhexadecanoic acid
CID 15599534

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-oxopropoxy)octanoic acid?
The IUPAC name of 2-(2-bromo-3-oxopropoxy)octanoic acid (CID 87701125) is 2-(2-bromo-3-oxopropoxy)octanoic acid.
What is the SMILES notation for 2-(2-bromo-3-oxopropoxy)octanoic acid?
The canonical SMILES for 2-(2-bromo-3-oxopropoxy)octanoic acid is CCCCCCC(OCC(Br)C=O)C(=O)O.
What is the InChIKey of 2-(2-bromo-3-oxopropoxy)octanoic acid?
The InChIKey is WYSWLGNDYQABCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO4/c1-2-3-4-5-6-10(11(14)15)16-8-9(12)7-13/h7,9-10H,2-6,8H2,1H3,(H,14,15).
What are the key properties of 2-(2-bromo-3-oxopropoxy)octanoic acid?
2-(2-bromo-3-oxopropoxy)octanoic acid has a molecular weight of 295.17 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-oxopropoxy)octanoic acid is sourced from PubChem (CID 87701125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).