(1-acetyloxy-4-bromo-4-oxobutyl) acetate

C8H11BrO5 — CID 142025326

IUPAC(1-acetyloxy-4-bromo-4-oxobutyl) acetate
SMILESCC(=O)OC(CCC(=O)Br)OC(C)=O
InChIInChI=1S/C8H11BrO5/c1-5(10)13-8(14-6(2)11)4-3-7(9)12/h8H,3-4H2,1-2H3
InChIKeyYRTMJMHUCAMSRA-UHFFFAOYSA-N
MW267.07 g/mol
LogP1.14
Rot. Bonds5

About (1-acetyloxy-4-bromo-4-oxobutyl) acetate

(1-acetyloxy-4-bromo-4-oxobutyl) acetate (PubChem CID 142025326) has the molecular formula C8H11BrO5 and a molecular weight of 267.07 g/mol. Its IUPAC name is (1-acetyloxy-4-bromo-4-oxobutyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-4-bromo-4-oxobutyl) acetate
PubChem CID142025326
Molecular FormulaC8H11BrO5
Molecular Weight267.07 g/mol
Exact Mass265.98
IUPAC Name(1-acetyloxy-4-bromo-4-oxobutyl) acetate
SMILESCC(=O)OC(CCC(=O)Br)OC(C)=O
InChIInChI=1S/C8H11BrO5/c1-5(10)13-8(14-6(2)11)4-3-7(9)12/h8H,3-4H2,1-2H3
InChIKeyYRTMJMHUCAMSRA-UHFFFAOYSA-N
XLogP1.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-bromo-1-oxopropan-2-yl] acetate
CID 18637837
1-acetyloxytetradecyl acetate
CID 88785738
(2R)-2-acetyloxypentanedioic acid
CID 150835341
diacetoxyethylsilane
CID 57248642
1-acetyloxybutyl hexanoate
CID 57134714
1-acetyloxydecyl heptanoate
CID 87914473
1-acetyloxyhex-5-enyl acetate
CID 15000176
(6-hydroxy-5-oxononan-4-yl) acetate
CID 14791587
2-acetyloxy-5-bromohexanoic acid
CID 88794592
4-acetyloxypentanoic acid
CID 14737198
[(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate
CID 124704197
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-4-bromo-4-oxobutyl) acetate?
The IUPAC name of (1-acetyloxy-4-bromo-4-oxobutyl) acetate (CID 142025326) is (1-acetyloxy-4-bromo-4-oxobutyl) acetate.
What is the SMILES notation for (1-acetyloxy-4-bromo-4-oxobutyl) acetate?
The canonical SMILES for (1-acetyloxy-4-bromo-4-oxobutyl) acetate is CC(=O)OC(CCC(=O)Br)OC(C)=O.
What is the InChIKey of (1-acetyloxy-4-bromo-4-oxobutyl) acetate?
The InChIKey is YRTMJMHUCAMSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO5/c1-5(10)13-8(14-6(2)11)4-3-7(9)12/h8H,3-4H2,1-2H3.
What are the key properties of (1-acetyloxy-4-bromo-4-oxobutyl) acetate?
(1-acetyloxy-4-bromo-4-oxobutyl) acetate has a molecular weight of 267.07 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-4-bromo-4-oxobutyl) acetate is sourced from PubChem (CID 142025326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).