2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate

C9H11Cl3O3 — CID 87119669

IUPAC2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=O)C1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3O3/c1-8(2)5(3-13)6(8)7(14)15-4-9(10,11)12/h3,5-6H,4H2,1-2H3
InChIKeySMVXPDFVMHDGAH-UHFFFAOYSA-N
MW273.54 g/mol
LogP2.37
Rot. Bonds3

About 2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate

2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 87119669) has the molecular formula C9H11Cl3O3 and a molecular weight of 273.54 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID87119669
Molecular FormulaC9H11Cl3O3
Molecular Weight273.54 g/mol
Exact Mass271.98
IUPAC Name2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=O)C1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3O3/c1-8(2)5(3-13)6(8)7(14)15-4-9(10,11)12/h3,5-6H,4H2,1-2H3
InChIKeySMVXPDFVMHDGAH-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.54
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 13272137
butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073779
3-methoxypropyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 87095939
ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004
butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073793
ethyl 3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23078061
cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 94862316
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 19351655
2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
CID 165056573
cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 151135881
ethyl 3-(methoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 149163256

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate (CID 87119669) is 2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=O)C1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is SMVXPDFVMHDGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3O3/c1-8(2)5(3-13)6(8)7(14)15-4-9(10,11)12/h3,5-6H,4H2,1-2H3.
What are the key properties of 2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 273.54 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 87119669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).