[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H19F5O3 — CID 58887015

IUPAC[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)COC(OC(=O)C1CC2C=CC1C2)(C(F)F)C(F)(F)F
InChIInChI=1S/C15H19F5O3/c1-8(2)7-22-14(13(16)17,15(18,19)20)23-12(21)11-6-9-3-4-10(11)5-9/h3-4,8-11,13H,5-7H2,1-2H3
InChIKeySIVYXLONJZKQRT-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.94
Rot. Bonds6

About [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58887015) has the molecular formula C15H19F5O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58887015
Molecular FormulaC15H19F5O3
Molecular Weight342.30 g/mol
Exact Mass342.13
IUPAC Name[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)COC(OC(=O)C1CC2C=CC1C2)(C(F)F)C(F)(F)F
InChIInChI=1S/C15H19F5O3/c1-8(2)7-22-14(13(16)17,15(18,19)20)23-12(21)11-6-9-3-4-10(11)5-9/h3-4,8-11,13H,5-7H2,1-2H3
InChIKeySIVYXLONJZKQRT-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58887015) is [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)COC(OC(=O)C1CC2C=CC1C2)(C(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SIVYXLONJZKQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O3/c1-8(2)7-22-14(13(16)17,15(18,19)20)23-12(21)11-6-9-3-4-10(11)5-9/h3-4,8-11,13H,5-7H2,1-2H3.
What are the key properties of [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 342.30 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58887015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).