benzyl 4-bromobutanoate

C11H13BrO2 — CID 3832489

IUPACbenzyl 4-bromobutanoate
SMILESO=C(CCCBr)OCc1ccccc1
InChIInChI=1S/C11H13BrO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyJJUJDJNFXYNOKI-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.90
Rot. Bonds5

About benzyl 4-bromobutanoate

benzyl 4-bromobutanoate (PubChem CID 3832489) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is benzyl 4-bromobutanoate.

Molecular Properties

Compound Namebenzyl 4-bromobutanoate
PubChem CID3832489
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Namebenzyl 4-bromobutanoate
SMILESO=C(CCCBr)OCc1ccccc1
InChIInChI=1S/C11H13BrO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyJJUJDJNFXYNOKI-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.90
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

Benzyl acetate
CID 8785
Benzyl phenylacetate
CID 60999
Benzyl formate
CID 7708
Benzyl butyrate
CID 7650
Benzyl tiglate
CID 250096
Benzyl bromoacetate
CID 62576
1-Phenylethyl propionate
CID 8432
Benzyl isobutyrate
CID 7646
Benzyl isovalerate
CID 7651
Benzyl hexanoate
CID 23367
Benzyl propionate
CID 31219
1-Phenylethyl Acetate
CID 62341

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromobutanoate?
The IUPAC name of benzyl 4-bromobutanoate (CID 3832489) is benzyl 4-bromobutanoate.
What is the SMILES notation for benzyl 4-bromobutanoate?
The canonical SMILES for benzyl 4-bromobutanoate is O=C(CCCBr)OCc1ccccc1.
What is the InChIKey of benzyl 4-bromobutanoate?
The InChIKey is JJUJDJNFXYNOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of benzyl 4-bromobutanoate?
benzyl 4-bromobutanoate has a molecular weight of 257.13 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromobutanoate is sourced from PubChem (CID 3832489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).