octyl 3-bromo-2-oxopropanoate

C11H19BrO3 — CID 134208644

IUPACoctyl 3-bromo-2-oxopropanoate
SMILESCCCCCCCCOC(=O)C(=O)CBr
InChIInChI=1S/C11H19BrO3/c1-2-3-4-5-6-7-8-15-11(14)10(13)9-12/h2-9H2,1H3
InChIKeyZWAHJKVTQLQIJC-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.85
Rot. Bonds9

About octyl 3-bromo-2-oxopropanoate

octyl 3-bromo-2-oxopropanoate (PubChem CID 134208644) has the molecular formula C11H19BrO3 and a molecular weight of 279.17 g/mol. Its IUPAC name is octyl 3-bromo-2-oxopropanoate.

Molecular Properties

Compound Nameoctyl 3-bromo-2-oxopropanoate
PubChem CID134208644
Molecular FormulaC11H19BrO3
Molecular Weight279.17 g/mol
Exact Mass278.05
IUPAC Nameoctyl 3-bromo-2-oxopropanoate
SMILESCCCCCCCCOC(=O)C(=O)CBr
InChIInChI=1S/C11H19BrO3/c1-2-3-4-5-6-7-8-15-11(14)10(13)9-12/h2-9H2,1H3
InChIKeyZWAHJKVTQLQIJC-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.85
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

hexyl 3-bromo-2-oxopropanoate
CID 23332064
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 octyl 3-bromo-2-oxopropanoate?
The IUPAC name of octyl 3-bromo-2-oxopropanoate (CID 134208644) is octyl 3-bromo-2-oxopropanoate.
What is the SMILES notation for octyl 3-bromo-2-oxopropanoate?
The canonical SMILES for octyl 3-bromo-2-oxopropanoate is CCCCCCCCOC(=O)C(=O)CBr.
What is the InChIKey of octyl 3-bromo-2-oxopropanoate?
The InChIKey is ZWAHJKVTQLQIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO3/c1-2-3-4-5-6-7-8-15-11(14)10(13)9-12/h2-9H2,1H3.
What are the key properties of octyl 3-bromo-2-oxopropanoate?
octyl 3-bromo-2-oxopropanoate has a molecular weight of 279.17 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-bromo-2-oxopropanoate is sourced from PubChem (CID 134208644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).