1-bromoethyl butanoate

C6H11BrO2 — CID 21202083

IUPAC1-bromoethyl butanoate
SMILESCCCC(=O)OC(C)Br
InChIInChI=1S/C6H11BrO2/c1-3-4-6(8)9-5(2)7/h5H,3-4H2,1-2H3
InChIKeyQUSZRRLUCIXWOJ-UHFFFAOYSA-N
MW195.06 g/mol
LogP2.07
Rot. Bonds3

About 1-bromoethyl butanoate

1-bromoethyl butanoate (PubChem CID 21202083) has the molecular formula C6H11BrO2 and a molecular weight of 195.06 g/mol. Its IUPAC name is 1-bromoethyl butanoate.

Molecular Properties

Compound Name1-bromoethyl butanoate
PubChem CID21202083
Molecular FormulaC6H11BrO2
Molecular Weight195.06 g/mol
Exact Mass193.99
IUPAC Name1-bromoethyl butanoate
SMILESCCCC(=O)OC(C)Br
InChIInChI=1S/C6H11BrO2/c1-3-4-6(8)9-5(2)7/h5H,3-4H2,1-2H3
InChIKeyQUSZRRLUCIXWOJ-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174077427
CID 174077427
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
1-formyloxyethyl butanoate
CID 54235883
2,5-dimethylhexan-3-yl butanoate
CID 166735096
(4-ethyl-2-methylhexan-3-yl) butanoate
CID 88974306
(3-methyl-1-oxobutan-2-yl) butanoate
CID 174975126
1-(dimethylamino)propan-2-yl butanoate
CID 23423565
1-(dipropylamino)ethyl butanoate
CID 21484662
1-aminopropyl butanoate
CID 174612990
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
nonan-2-yl butanoate
CID 551252

Frequently Asked Questions

What is the IUPAC name of 1-bromoethyl butanoate?
The IUPAC name of 1-bromoethyl butanoate (CID 21202083) is 1-bromoethyl butanoate.
What is the SMILES notation for 1-bromoethyl butanoate?
The canonical SMILES for 1-bromoethyl butanoate is CCCC(=O)OC(C)Br.
What is the InChIKey of 1-bromoethyl butanoate?
The InChIKey is QUSZRRLUCIXWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2/c1-3-4-6(8)9-5(2)7/h5H,3-4H2,1-2H3.
What are the key properties of 1-bromoethyl butanoate?
1-bromoethyl butanoate has a molecular weight of 195.06 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethyl butanoate is sourced from PubChem (CID 21202083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).