diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate

C14H19F3O4 — CID 162400790

IUPACdiethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1CC(F)(F)F
InChIInChI=1S/C14H19F3O4/c1-4-20-11(18)13(12(19)21-5-2)6-9(3)10(7-13)8-14(15,16)17/h10H,3-8H2,1-2H3
InChIKeyBWIXWZBHFJMBKU-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.02
Rot. Bonds5

About diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate

diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 162400790) has the molecular formula C14H19F3O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
PubChem CID162400790
Molecular FormulaC14H19F3O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC Namediethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1CC(F)(F)F
InChIInChI=1S/C14H19F3O4/c1-4-20-11(18)13(12(19)21-5-2)6-9(3)10(7-13)8-14(15,16)17/h10H,3-8H2,1-2H3
InChIKeyBWIXWZBHFJMBKU-UHFFFAOYSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate (CID 162400790) is diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)CC1CC(F)(F)F.
What is the InChIKey of diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is BWIXWZBHFJMBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O4/c1-4-20-11(18)13(12(19)21-5-2)6-9(3)10(7-13)8-14(15,16)17/h10H,3-8H2,1-2H3.
What are the key properties of diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 308.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 162400790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).