[8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate

C11H13ClO4 — CID 134856127

IUPAC[8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate
SMILESCC(=O)OC1CC2C=CC1C(=O)C2(O)CCl
InChIInChI=1S/C11H13ClO4/c1-6(13)16-9-4-7-2-3-8(9)10(14)11(7,15)5-12/h2-3,7-9,15H,4-5H2,1H3
InChIKeySVOCHMWDBJPTMB-UHFFFAOYSA-N
MW244.67 g/mol
LogP0.66
Rot. Bonds2

About [8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate

[8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate (PubChem CID 134856127) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is [8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate.

Molecular Properties

Compound Name[8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate
PubChem CID134856127
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name[8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate
SMILESCC(=O)OC1CC2C=CC1C(=O)C2(O)CCl
InChIInChI=1S/C11H13ClO4/c1-6(13)16-9-4-7-2-3-8(9)10(14)11(7,15)5-12/h2-3,7-9,15H,4-5H2,1H3
InChIKeySVOCHMWDBJPTMB-UHFFFAOYSA-N
XLogP0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate?
The IUPAC name of [8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate (CID 134856127) is [8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate.
What is the SMILES notation for [8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate?
The canonical SMILES for [8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate is CC(=O)OC1CC2C=CC1C(=O)C2(O)CCl.
What is the InChIKey of [8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate?
The InChIKey is SVOCHMWDBJPTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-6(13)16-9-4-7-2-3-8(9)10(14)11(7,15)5-12/h2-3,7-9,15H,4-5H2,1H3.
What are the key properties of [8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate?
[8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate has a molecular weight of 244.67 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(chloromethyl)-8-hydroxy-7-oxo-2-bicyclo[2.2.2]oct-5-enyl] acetate is sourced from PubChem (CID 134856127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).