[(3R)-3-acetyloxy-4-bromobutyl] acetate

C8H13BrO4 — CID 87749415

IUPAC[(3R)-3-acetyloxy-4-bromobutyl] acetate
SMILESCC(=O)OCC[C@H](CBr)OC(C)=O
InChIInChI=1S/C8H13BrO4/c1-6(10)12-4-3-8(5-9)13-7(2)11/h8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyLYYWJQZUJMCCQY-MRVPVSSYSA-N
MW253.09 g/mol
LogP1.27
Rot. Bonds5

About [(3R)-3-acetyloxy-4-bromobutyl] acetate

[(3R)-3-acetyloxy-4-bromobutyl] acetate (PubChem CID 87749415) has the molecular formula C8H13BrO4 and a molecular weight of 253.09 g/mol. Its IUPAC name is [(3R)-3-acetyloxy-4-bromobutyl] acetate.

Molecular Properties

Compound Name[(3R)-3-acetyloxy-4-bromobutyl] acetate
PubChem CID87749415
Molecular FormulaC8H13BrO4
Molecular Weight253.09 g/mol
Exact Mass252.00
IUPAC Name[(3R)-3-acetyloxy-4-bromobutyl] acetate
SMILESCC(=O)OCC[C@H](CBr)OC(C)=O
InChIInChI=1S/C8H13BrO4/c1-6(10)12-4-3-8(5-9)13-7(2)11/h8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyLYYWJQZUJMCCQY-MRVPVSSYSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromopentan-2-yl acetate
CID 14264119
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
[(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate
CID 58653720
(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate
CID 89322566
(2-acetyloxy-5-bromopentyl) acetate
CID 72961243
[(2S)-1-acetamido-3-bromopropan-2-yl] acetate
CID 20779854
3-acetyloxypent-4-enyl acetate
CID 12815001
4,5-dibromopentyl acetate
CID 57456804
3-acetyloxypentyl butanoate
CID 57301002
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
6-acetyloxy-4-methoxyhexanoic acid
CID 175550435
[(Z)-3-acetyloxydodec-5-enyl] acetate
CID 134338925

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-acetyloxy-4-bromobutyl] acetate?
The IUPAC name of [(3R)-3-acetyloxy-4-bromobutyl] acetate (CID 87749415) is [(3R)-3-acetyloxy-4-bromobutyl] acetate.
What is the SMILES notation for [(3R)-3-acetyloxy-4-bromobutyl] acetate?
The canonical SMILES for [(3R)-3-acetyloxy-4-bromobutyl] acetate is CC(=O)OCC[C@H](CBr)OC(C)=O.
What is the InChIKey of [(3R)-3-acetyloxy-4-bromobutyl] acetate?
The InChIKey is LYYWJQZUJMCCQY-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H13BrO4/c1-6(10)12-4-3-8(5-9)13-7(2)11/h8H,3-5H2,1-2H3/t8-/m1/s1.
What are the key properties of [(3R)-3-acetyloxy-4-bromobutyl] acetate?
[(3R)-3-acetyloxy-4-bromobutyl] acetate has a molecular weight of 253.09 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-acetyloxy-4-bromobutyl] acetate is sourced from PubChem (CID 87749415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).