2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate

C10H13Cl3O2 — CID 165056573

IUPAC2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OCC(Cl)(Cl)Cl)C1(C)C
InChIInChI=1S/C10H13Cl3O2/c1-6-4-7(9(6,2)3)8(14)15-5-10(11,12)13/h7H,1,4-5H2,2-3H3
InChIKeyISIPMSKVPOFCOH-UHFFFAOYSA-N
MW271.57 g/mol
LogP3.50
Rot. Bonds2

About 2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate

2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate (PubChem CID 165056573) has the molecular formula C10H13Cl3O2 and a molecular weight of 271.57 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
PubChem CID165056573
Molecular FormulaC10H13Cl3O2
Molecular Weight271.57 g/mol
Exact Mass270.00
IUPAC Name2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OCC(Cl)(Cl)Cl)C1(C)C
InChIInChI=1S/C10H13Cl3O2/c1-6-4-7(9(6,2)3)8(14)15-5-10(11,12)13/h7H,1,4-5H2,2-3H3
InChIKeyISIPMSKVPOFCOH-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.57
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate (CID 165056573) is 2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate is C=C1CC(C(=O)OCC(Cl)(Cl)Cl)C1(C)C.
What is the InChIKey of 2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The InChIKey is ISIPMSKVPOFCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl3O2/c1-6-4-7(9(6,2)3)8(14)15-5-10(11,12)13/h7H,1,4-5H2,2-3H3.
What are the key properties of 2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate has a molecular weight of 271.57 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate is sourced from PubChem (CID 165056573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).