tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate

C12H19BrO3 — CID 89491108

IUPACtert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate
SMILESCC(C)(C)OC(=O)COC1CC=CC(Br)C1
InChIInChI=1S/C12H19BrO3/c1-12(2,3)16-11(14)8-15-10-6-4-5-9(13)7-10/h4-5,9-10H,6-8H2,1-3H3
InChIKeyYJGXHZPGFCWEJD-UHFFFAOYSA-N
MW291.19 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate

tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate (PubChem CID 89491108) has the molecular formula C12H19BrO3 and a molecular weight of 291.19 g/mol. Its IUPAC name is tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate
PubChem CID89491108
Molecular FormulaC12H19BrO3
Molecular Weight291.19 g/mol
Exact Mass290.05
IUPAC Nametert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate
SMILESCC(C)(C)OC(=O)COC1CC=CC(Br)C1
InChIInChI=1S/C12H19BrO3/c1-12(2,3)16-11(14)8-15-10-6-4-5-9(13)7-10/h4-5,9-10H,6-8H2,1-3H3
InChIKeyYJGXHZPGFCWEJD-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate?
The IUPAC name of tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate (CID 89491108) is tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate.
What is the SMILES notation for tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate?
The canonical SMILES for tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate is CC(C)(C)OC(=O)COC1CC=CC(Br)C1.
What is the InChIKey of tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate?
The InChIKey is YJGXHZPGFCWEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO3/c1-12(2,3)16-11(14)8-15-10-6-4-5-9(13)7-10/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate?
tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate has a molecular weight of 291.19 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromocyclohex-3-en-1-yl)oxyacetate is sourced from PubChem (CID 89491108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).