bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate

C15H16F6O4 — CID 162537357

IUPACbis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate
SMILESC=CC1CC(C=C)C(C(=O)OCC(F)(F)F)C1C(=O)OCC(F)(F)F
InChIInChI=1S/C15H16F6O4/c1-3-8-5-9(4-2)11(13(23)25-7-15(19,20)21)10(8)12(22)24-6-14(16,17)18/h3-4,8-11H,1-2,5-7H2
InChIKeyKMJZHLICUYONKD-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.44
Rot. Bonds6

About bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate

bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate (PubChem CID 162537357) has the molecular formula C15H16F6O4 and a molecular weight of 374.28 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate
PubChem CID162537357
Molecular FormulaC15H16F6O4
Molecular Weight374.28 g/mol
Exact Mass374.10
IUPAC Namebis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate
SMILESC=CC1CC(C=C)C(C(=O)OCC(F)(F)F)C1C(=O)OCC(F)(F)F
InChIInChI=1S/C15H16F6O4/c1-3-8-5-9(4-2)11(13(23)25-7-15(19,20)21)10(8)12(22)24-6-14(16,17)18/h3-4,8-11H,1-2,5-7H2
InChIKeyKMJZHLICUYONKD-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate (CID 162537357) is bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate is C=CC1CC(C=C)C(C(=O)OCC(F)(F)F)C1C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate?
The InChIKey is KMJZHLICUYONKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6O4/c1-3-8-5-9(4-2)11(13(23)25-7-15(19,20)21)10(8)12(22)24-6-14(16,17)18/h3-4,8-11H,1-2,5-7H2.
What are the key properties of bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate?
bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate has a molecular weight of 374.28 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 162537357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).