2-oxopropyl 4-bromobutanoate

C7H11BrO3 — CID 174600319

IUPAC2-oxopropyl 4-bromobutanoate
SMILESCC(=O)COC(=O)CCCBr
InChIInChI=1S/C7H11BrO3/c1-6(9)5-11-7(10)3-2-4-8/h2-5H2,1H3
InChIKeyJYRUDQRYKUWEKN-UHFFFAOYSA-N
MW223.07 g/mol
LogP1.29
Rot. Bonds5

About 2-oxopropyl 4-bromobutanoate

2-oxopropyl 4-bromobutanoate (PubChem CID 174600319) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is 2-oxopropyl 4-bromobutanoate.

Molecular Properties

Compound Name2-oxopropyl 4-bromobutanoate
PubChem CID174600319
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Name2-oxopropyl 4-bromobutanoate
SMILESCC(=O)COC(=O)CCCBr
InChIInChI=1S/C7H11BrO3/c1-6(9)5-11-7(10)3-2-4-8/h2-5H2,1H3
InChIKeyJYRUDQRYKUWEKN-UHFFFAOYSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 4-oxopentanoate
CID 56979422
bis(3-bromopropyl) hexanedioate
CID 11188379
bis(4-bromobutyl) butanedioate
CID 90257094
2-oxopropyl 2-trimethylsilylacetate
CID 14545303
2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate
CID 176764920
2-oxopropyl 6-[butyl(8-heptylpentadecyl)amino]hexanoate
CID 177352734
2-bromoethyl hexanoate
CID 22688
10-bromodecyl 8-bromooctanoate
CID 71420607
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
(2-amino-2-oxoethyl) pentanoate
CID 142660312
8-bromooctyl 7-bromoheptanoate
CID 102434527
6-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl hexanedioate
CID 155066194

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 4-bromobutanoate?
The IUPAC name of 2-oxopropyl 4-bromobutanoate (CID 174600319) is 2-oxopropyl 4-bromobutanoate.
What is the SMILES notation for 2-oxopropyl 4-bromobutanoate?
The canonical SMILES for 2-oxopropyl 4-bromobutanoate is CC(=O)COC(=O)CCCBr.
What is the InChIKey of 2-oxopropyl 4-bromobutanoate?
The InChIKey is JYRUDQRYKUWEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO3/c1-6(9)5-11-7(10)3-2-4-8/h2-5H2,1H3.
What are the key properties of 2-oxopropyl 4-bromobutanoate?
2-oxopropyl 4-bromobutanoate has a molecular weight of 223.07 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 4-bromobutanoate is sourced from PubChem (CID 174600319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).