ethyl 2-bromo-2-cyanooctanoate

C11H18BrNO2 — CID 154102932

IUPACethyl 2-bromo-2-cyanooctanoate
SMILESCCCCCCC(Br)(C#N)C(=O)OCC
InChIInChI=1S/C11H18BrNO2/c1-3-5-6-7-8-11(12,9-13)10(14)15-4-2/h3-8H2,1-2H3
InChIKeyRUXWKPXVWREZRF-UHFFFAOYSA-N
MW276.17 g/mol
LogP3.18
Rot. Bonds7

About ethyl 2-bromo-2-cyanooctanoate

ethyl 2-bromo-2-cyanooctanoate (PubChem CID 154102932) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is ethyl 2-bromo-2-cyanooctanoate.

Molecular Properties

Compound Nameethyl 2-bromo-2-cyanooctanoate
PubChem CID154102932
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Nameethyl 2-bromo-2-cyanooctanoate
SMILESCCCCCCC(Br)(C#N)C(=O)OCC
InChIInChI=1S/C11H18BrNO2/c1-3-5-6-7-8-11(12,9-13)10(14)15-4-2/h3-8H2,1-2H3
InChIKeyRUXWKPXVWREZRF-UHFFFAOYSA-N
XLogP3.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
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CID 86108292
7-ethoxycarbonyltridecan-7-ylphosphonic acid
CID 87376243
methyl 2-cyano-2-methyldecanoate
CID 18931635
acetonitrile;ethyl acetate;heptane
CID 159862103
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-cyanooctanoate?
The IUPAC name of ethyl 2-bromo-2-cyanooctanoate (CID 154102932) is ethyl 2-bromo-2-cyanooctanoate.
What is the SMILES notation for ethyl 2-bromo-2-cyanooctanoate?
The canonical SMILES for ethyl 2-bromo-2-cyanooctanoate is CCCCCCC(Br)(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-bromo-2-cyanooctanoate?
The InChIKey is RUXWKPXVWREZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2/c1-3-5-6-7-8-11(12,9-13)10(14)15-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 2-bromo-2-cyanooctanoate?
ethyl 2-bromo-2-cyanooctanoate has a molecular weight of 276.17 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-cyanooctanoate is sourced from PubChem (CID 154102932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).