2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate

C11H13Cl3O4 — CID 102481352

IUPAC2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate
SMILESCOC(=O)C1=CCCCC1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3O4/c1-17-9(15)7-4-2-3-5-8(7)10(16)18-6-11(12,13)14/h4,8H,2-3,5-6H2,1H3
InChIKeyQKKCYMLARVBCFE-UHFFFAOYSA-N
MW315.58 g/mol
LogP2.80
Rot. Bonds3

About 2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate

2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate (PubChem CID 102481352) has the molecular formula C11H13Cl3O4 and a molecular weight of 315.58 g/mol. Its IUPAC name is 2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate
PubChem CID102481352
Molecular FormulaC11H13Cl3O4
Molecular Weight315.58 g/mol
Exact Mass313.99
IUPAC Name2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate
SMILESCOC(=O)C1=CCCCC1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3O4/c1-17-9(15)7-4-2-3-5-8(7)10(16)18-6-11(12,13)14/h4,8H,2-3,5-6H2,1H3
InChIKeyQKKCYMLARVBCFE-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.58
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate 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 2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate (CID 102481352) is 2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate is COC(=O)C1=CCCCC1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate?
The InChIKey is QKKCYMLARVBCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3O4/c1-17-9(15)7-4-2-3-5-8(7)10(16)18-6-11(12,13)14/h4,8H,2-3,5-6H2,1H3.
What are the key properties of 2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate?
2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate has a molecular weight of 315.58 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-(2,2,2-trichloroethyl) cyclohex-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 102481352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).