(2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate

C15H23BrO2 — CID 144520882

IUPAC(2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate
SMILESCCC1(OC(=O)CBr)C(C)CC(C)C=C2CC1C2
InChIInChI=1S/C15H23BrO2/c1-4-15(18-14(17)9-16)11(3)5-10(2)6-12-7-13(15)8-12/h6,10-11,13H,4-5,7-9H2,1-3H3/b12-6-
InChIKeyOEDIBTWTJTZOCO-SDQBBNPISA-N
MW315.25 g/mol
LogP4.09
Rot. Bonds3

About (2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate

(2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate (PubChem CID 144520882) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is (2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate.

Molecular Properties

Compound Name(2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate
PubChem CID144520882
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name(2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate
SMILESCCC1(OC(=O)CBr)C(C)CC(C)C=C2CC1C2
InChIInChI=1S/C15H23BrO2/c1-4-15(18-14(17)9-16)11(3)5-10(2)6-12-7-13(15)8-12/h6,10-11,13H,4-5,7-9H2,1-3H3/b12-6-
InChIKeyOEDIBTWTJTZOCO-SDQBBNPISA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate?
The IUPAC name of (2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate (CID 144520882) is (2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate.
What is the SMILES notation for (2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate?
The canonical SMILES for (2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate is CCC1(OC(=O)CBr)C(C)CC(C)C=C2CC1C2.
What is the InChIKey of (2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate?
The InChIKey is OEDIBTWTJTZOCO-SDQBBNPISA-N. The full InChI is InChI=1S/C15H23BrO2/c1-4-15(18-14(17)9-16)11(3)5-10(2)6-12-7-13(15)8-12/h6,10-11,13H,4-5,7-9H2,1-3H3/b12-6-.
What are the key properties of (2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate?
(2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate has a molecular weight of 315.25 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3,5-dimethyl-2-bicyclo[5.1.1]non-6-enyl) 2-bromoacetate is sourced from PubChem (CID 144520882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).