2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate

C10H11Cl3O2 — CID 70482751

IUPAC2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate
SMILESCC1(C)CC1C#CC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H11Cl3O2/c1-9(2)5-7(9)3-4-8(14)15-6-10(11,12)13/h7H,5-6H2,1-2H3
InChIKeyDVCLNIREDBZGDY-UHFFFAOYSA-N
MW269.56 g/mol
LogP2.95
Rot. Bonds1

About 2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate

2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate (PubChem CID 70482751) has the molecular formula C10H11Cl3O2 and a molecular weight of 269.56 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate
PubChem CID70482751
Molecular FormulaC10H11Cl3O2
Molecular Weight269.56 g/mol
Exact Mass267.98
IUPAC Name2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate
SMILESCC1(C)CC1C#CC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H11Cl3O2/c1-9(2)5-7(9)3-4-8(14)15-6-10(11,12)13/h7H,5-6H2,1-2H3
InChIKeyDVCLNIREDBZGDY-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.56
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate?
The IUPAC name of 2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate (CID 70482751) is 2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate.
What is the SMILES notation for 2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate?
The canonical SMILES for 2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate is CC1(C)CC1C#CC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate?
The InChIKey is DVCLNIREDBZGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3O2/c1-9(2)5-7(9)3-4-8(14)15-6-10(11,12)13/h7H,5-6H2,1-2H3.
What are the key properties of 2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate?
2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate has a molecular weight of 269.56 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 3-(2,2-dimethylcyclopropyl)prop-2-ynoate is sourced from PubChem (CID 70482751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).