butyl 3-bromo-2-oxopentanoate

C9H15BrO3 — CID 86648534

IUPACbutyl 3-bromo-2-oxopentanoate
SMILESCCCCOC(=O)C(=O)C(Br)CC
InChIInChI=1S/C9H15BrO3/c1-3-5-6-13-9(12)8(11)7(10)4-2/h7H,3-6H2,1-2H3
InChIKeyFLHJFPCLJJVJBD-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.07
Rot. Bonds6

About butyl 3-bromo-2-oxopentanoate

butyl 3-bromo-2-oxopentanoate (PubChem CID 86648534) has the molecular formula C9H15BrO3 and a molecular weight of 251.12 g/mol. Its IUPAC name is butyl 3-bromo-2-oxopentanoate.

Molecular Properties

Compound Namebutyl 3-bromo-2-oxopentanoate
PubChem CID86648534
Molecular FormulaC9H15BrO3
Molecular Weight251.12 g/mol
Exact Mass250.02
IUPAC Namebutyl 3-bromo-2-oxopentanoate
SMILESCCCCOC(=O)C(=O)C(Br)CC
InChIInChI=1S/C9H15BrO3/c1-3-5-6-13-9(12)8(11)7(10)4-2/h7H,3-6H2,1-2H3
InChIKeyFLHJFPCLJJVJBD-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

heptyl 2-bromobutanoate
CID 527510
butyl 3-hydroxy-2-methylprop-2-enoate
CID 141127491
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
dibutyl 2-bromobutanedioate
CID 45116964
1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
CID 156762089
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
butyl 3-bromo-2-oxopropanoate
CID 23332070
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
dibutyl 2,5-dioxohexanedioate
CID 90415648
butyl (3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 11161018

Frequently Asked Questions

What is the IUPAC name of butyl 3-bromo-2-oxopentanoate?
The IUPAC name of butyl 3-bromo-2-oxopentanoate (CID 86648534) is butyl 3-bromo-2-oxopentanoate.
What is the SMILES notation for butyl 3-bromo-2-oxopentanoate?
The canonical SMILES for butyl 3-bromo-2-oxopentanoate is CCCCOC(=O)C(=O)C(Br)CC.
What is the InChIKey of butyl 3-bromo-2-oxopentanoate?
The InChIKey is FLHJFPCLJJVJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3/c1-3-5-6-13-9(12)8(11)7(10)4-2/h7H,3-6H2,1-2H3.
What are the key properties of butyl 3-bromo-2-oxopentanoate?
butyl 3-bromo-2-oxopentanoate has a molecular weight of 251.12 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-bromo-2-oxopentanoate is sourced from PubChem (CID 86648534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).