cyclobutyl 4-bromobutanoate

C8H13BrO2 — CID 591081

IUPACcyclobutyl 4-bromobutanoate
SMILESO=C(CCCBr)OC1CCC1
InChIInChI=1S/C8H13BrO2/c9-6-2-5-8(10)11-7-3-1-4-7/h7H,1-6H2
InChIKeyLMVDBPNAGXHRNL-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.26
Rot. Bonds4

About cyclobutyl 4-bromobutanoate

cyclobutyl 4-bromobutanoate (PubChem CID 591081) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is cyclobutyl 4-bromobutanoate.

Molecular Properties

Compound Namecyclobutyl 4-bromobutanoate
PubChem CID591081
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Namecyclobutyl 4-bromobutanoate
SMILESO=C(CCCBr)OC1CCC1
InChIInChI=1S/C8H13BrO2/c9-6-2-5-8(10)11-7-3-1-4-7/h7H,1-6H2
InChIKeyLMVDBPNAGXHRNL-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.26
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

cyclopentyl 6-bromohexanoate
CID 550489
cyclopentadecyl 8-bromooctanoate
CID 171623648
dicyclohexyl pentanedioate
CID 15593941
cyclobutyl pentadecanoate
CID 46229794
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
cyclooctyl 7-aminoheptanoate
CID 21259475
cyclopentyl 4-aminooxybutanoate
CID 145423732
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate
CID 155253391
4-O-cyclobutyl 1-O-ethyl butanedioate
CID 91702391
cyclopropyl decanoate
CID 154321154
cyclopentyl 3-cyclopentylpropanoate
CID 534685

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 4-bromobutanoate?
The IUPAC name of cyclobutyl 4-bromobutanoate (CID 591081) is cyclobutyl 4-bromobutanoate.
What is the SMILES notation for cyclobutyl 4-bromobutanoate?
The canonical SMILES for cyclobutyl 4-bromobutanoate is O=C(CCCBr)OC1CCC1.
What is the InChIKey of cyclobutyl 4-bromobutanoate?
The InChIKey is LMVDBPNAGXHRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c9-6-2-5-8(10)11-7-3-1-4-7/h7H,1-6H2.
What are the key properties of cyclobutyl 4-bromobutanoate?
cyclobutyl 4-bromobutanoate has a molecular weight of 221.09 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 4-bromobutanoate is sourced from PubChem (CID 591081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).