hexyl 3-bromo-2-oxopropanoate

C9H15BrO3 — CID 23332064

IUPAChexyl 3-bromo-2-oxopropanoate
SMILESCCCCCCOC(=O)C(=O)CBr
InChIInChI=1S/C9H15BrO3/c1-2-3-4-5-6-13-9(12)8(11)7-10/h2-7H2,1H3
InChIKeyJAZGLJMIYVVLFG-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.07
Rot. Bonds7

About hexyl 3-bromo-2-oxopropanoate

hexyl 3-bromo-2-oxopropanoate (PubChem CID 23332064) has the molecular formula C9H15BrO3 and a molecular weight of 251.12 g/mol. Its IUPAC name is hexyl 3-bromo-2-oxopropanoate.

Molecular Properties

Compound Namehexyl 3-bromo-2-oxopropanoate
PubChem CID23332064
Molecular FormulaC9H15BrO3
Molecular Weight251.12 g/mol
Exact Mass250.02
IUPAC Namehexyl 3-bromo-2-oxopropanoate
SMILESCCCCCCOC(=O)C(=O)CBr
InChIInChI=1S/C9H15BrO3/c1-2-3-4-5-6-13-9(12)8(11)7-10/h2-7H2,1H3
InChIKeyJAZGLJMIYVVLFG-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-bromo-2-oxopropanoate
CID 134208644
tetradecyl 3-bromo-2-oxopropanoate
CID 134208650
butyl 3-bromo-2-oxopropanoate
CID 23332070
ditridecyl oxalate
CID 18377796
hexadecyl 2-oxooctanoate
CID 145051782
potassium 2-nonoxy-2-oxoacetate
CID 102118471
calcium bis(2-hexadecoxy-2-oxoacetate)
CID 161005993
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
undecyl (E)-2-methylbut-2-enoate
CID 91701896
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
dibutyl 2,5-dioxohexanedioate
CID 90415648

Frequently Asked Questions

What is the IUPAC name of hexyl 3-bromo-2-oxopropanoate?
The IUPAC name of hexyl 3-bromo-2-oxopropanoate (CID 23332064) is hexyl 3-bromo-2-oxopropanoate.
What is the SMILES notation for hexyl 3-bromo-2-oxopropanoate?
The canonical SMILES for hexyl 3-bromo-2-oxopropanoate is CCCCCCOC(=O)C(=O)CBr.
What is the InChIKey of hexyl 3-bromo-2-oxopropanoate?
The InChIKey is JAZGLJMIYVVLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3/c1-2-3-4-5-6-13-9(12)8(11)7-10/h2-7H2,1H3.
What are the key properties of hexyl 3-bromo-2-oxopropanoate?
hexyl 3-bromo-2-oxopropanoate has a molecular weight of 251.12 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-bromo-2-oxopropanoate is sourced from PubChem (CID 23332064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).