[(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate

C14H20Cl2O4 — CID 46702146

IUPAC[(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1CC/C=C\CC[C@H]1OC(=O)C(Cl)Cl
InChIInChI=1S/C14H20Cl2O4/c1-9(2)13(17)19-10-7-5-3-4-6-8-11(10)20-14(18)12(15)16/h3-4,9-12H,5-8H2,1-2H3/b4-3-/t10-,11+/m0/s1
InChIKeyLROFZVYJFFRZHV-CBZSPVTBSA-N
MW323.22 g/mol
LogP3.40
Rot. Bonds4

About [(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate

[(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate (PubChem CID 46702146) has the molecular formula C14H20Cl2O4 and a molecular weight of 323.22 g/mol. Its IUPAC name is [(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate
PubChem CID46702146
Molecular FormulaC14H20Cl2O4
Molecular Weight323.22 g/mol
Exact Mass322.07
IUPAC Name[(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1CC/C=C\CC[C@H]1OC(=O)C(Cl)Cl
InChIInChI=1S/C14H20Cl2O4/c1-9(2)13(17)19-10-7-5-3-4-6-8-11(10)20-14(18)12(15)16/h3-4,9-12H,5-8H2,1-2H3/b4-3-/t10-,11+/m0/s1
InChIKeyLROFZVYJFFRZHV-CBZSPVTBSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.40
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'}

Analyze [(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate?
The IUPAC name of [(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate (CID 46702146) is [(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1CC/C=C\CC[C@H]1OC(=O)C(Cl)Cl.
What is the InChIKey of [(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate?
The InChIKey is LROFZVYJFFRZHV-CBZSPVTBSA-N. The full InChI is InChI=1S/C14H20Cl2O4/c1-9(2)13(17)19-10-7-5-3-4-6-8-11(10)20-14(18)12(15)16/h3-4,9-12H,5-8H2,1-2H3/b4-3-/t10-,11+/m0/s1.
What are the key properties of [(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate?
[(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate has a molecular weight of 323.22 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4Z,8R)-8-(2,2-dichloroacetyl)oxycyclooct-4-en-1-yl] 2-methylpropanoate is sourced from PubChem (CID 46702146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).