[(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate

C12H16Cl2O4 — CID 46702474

IUPAC[(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1CC=CC[C@H]1OC(=O)C(Cl)Cl
InChIInChI=1S/C12H16Cl2O4/c1-7(2)11(15)17-8-5-3-4-6-9(8)18-12(16)10(13)14/h3-4,7-10H,5-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyOPIJOKWOHNMHHD-DTWKUNHWSA-N
MW295.16 g/mol
LogP2.62
Rot. Bonds4

About [(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate

[(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate (PubChem CID 46702474) has the molecular formula C12H16Cl2O4 and a molecular weight of 295.16 g/mol. Its IUPAC name is [(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate
PubChem CID46702474
Molecular FormulaC12H16Cl2O4
Molecular Weight295.16 g/mol
Exact Mass294.04
IUPAC Name[(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1CC=CC[C@H]1OC(=O)C(Cl)Cl
InChIInChI=1S/C12H16Cl2O4/c1-7(2)11(15)17-8-5-3-4-6-9(8)18-12(16)10(13)14/h3-4,7-10H,5-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyOPIJOKWOHNMHHD-DTWKUNHWSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 52.62
H-Bond Donors ≤ 50
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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Related Compounds

(1alpha,2beta,3alpha,6beta)-3,6-Dichlorocyclohex-4-ene-1,2-diyl diacetate
CID 139066925
[(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate
CID 46702146

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate?
The IUPAC name of [(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate (CID 46702474) is [(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1CC=CC[C@H]1OC(=O)C(Cl)Cl.
What is the InChIKey of [(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate?
The InChIKey is OPIJOKWOHNMHHD-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H16Cl2O4/c1-7(2)11(15)17-8-5-3-4-6-9(8)18-12(16)10(13)14/h3-4,7-10H,5-6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of [(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate?
[(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate has a molecular weight of 295.16 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-(2,2-dichloroacetyl)oxycyclohex-3-en-1-yl] 2-methylpropanoate is sourced from PubChem (CID 46702474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).