methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate

C9H13Cl3O2 — CID 11557959

IUPACmethyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1C(CC(Cl)(Cl)Cl)C1(C)C
InChIInChI=1S/C9H13Cl3O2/c1-8(2)5(4-9(10,11)12)6(8)7(13)14-3/h5-6H,4H2,1-3H3
InChIKeyYCUDCHKDRGFXPX-UHFFFAOYSA-N
MW259.56 g/mol
LogP3.19
Rot. Bonds2

About methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate

methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate (PubChem CID 11557959) has the molecular formula C9H13Cl3O2 and a molecular weight of 259.56 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
PubChem CID11557959
Molecular FormulaC9H13Cl3O2
Molecular Weight259.56 g/mol
Exact Mass258.00
IUPAC Namemethyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1C(CC(Cl)(Cl)Cl)C1(C)C
InChIInChI=1S/C9H13Cl3O2/c1-8(2)5(4-9(10,11)12)6(8)7(13)14-3/h5-6H,4H2,1-3H3
InChIKeyYCUDCHKDRGFXPX-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.56
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate (CID 11557959) is methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate is COC(=O)C1C(CC(Cl)(Cl)Cl)C1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?
The InChIKey is YCUDCHKDRGFXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3O2/c1-8(2)5(4-9(10,11)12)6(8)7(13)14-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?
methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate has a molecular weight of 259.56 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 11557959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).