(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H16F8O2 — CID 89138982

IUPAC(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1CC2C=CC1C2)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H16F8O2/c1-12(2,14(20,21)15(22,23)13(18,19)11(16)17)25-10(24)9-6-7-3-4-8(9)5-7/h3-4,7-9,11H,5-6H2,1-2H3
InChIKeyKTOAPBQBICXBAV-UHFFFAOYSA-N
MW380.28 g/mol
LogP4.69
Rot. Bonds6

About (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 89138982) has the molecular formula C15H16F8O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID89138982
Molecular FormulaC15H16F8O2
Molecular Weight380.28 g/mol
Exact Mass380.10
IUPAC Name(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1CC2C=CC1C2)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H16F8O2/c1-12(2,14(20,21)15(22,23)13(18,19)11(16)17)25-10(24)9-6-7-3-4-8(9)5-7/h3-4,7-9,11H,5-6H2,1-2H3
InChIKeyKTOAPBQBICXBAV-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 89138982) is (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(OC(=O)C1CC2C=CC1C2)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KTOAPBQBICXBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F8O2/c1-12(2,14(20,21)15(22,23)13(18,19)11(16)17)25-10(24)9-6-7-3-4-8(9)5-7/h3-4,7-9,11H,5-6H2,1-2H3.
What are the key properties of (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 380.28 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 89138982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).