[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H20F6O3 — CID 58937700

IUPAC[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1(C(O)(C(F)(F)F)C(F)(F)F)CC2CCC1C2)C1CC2C=CC1C2
InChIInChI=1S/C18H20F6O3/c19-17(20,21)16(26,18(22,23)24)15(8-10-2-4-12(15)6-10)27-14(25)13-7-9-1-3-11(13)5-9/h1,3,9-13,26H,2,4-8H2
InChIKeyZWIKBEHAUOUBFZ-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.16
Rot. Bonds3

About [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58937700) has the molecular formula C18H20F6O3 and a molecular weight of 398.34 g/mol. Its IUPAC name is [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58937700
Molecular FormulaC18H20F6O3
Molecular Weight398.34 g/mol
Exact Mass398.13
IUPAC Name[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1(C(O)(C(F)(F)F)C(F)(F)F)CC2CCC1C2)C1CC2C=CC1C2
InChIInChI=1S/C18H20F6O3/c19-17(20,21)16(26,18(22,23)24)15(8-10-2-4-12(15)6-10)27-14(25)13-7-9-1-3-11(13)5-9/h1,3,9-13,26H,2,4-8H2
InChIKeyZWIKBEHAUOUBFZ-UHFFFAOYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58937700) is [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC1(C(O)(C(F)(F)F)C(F)(F)F)CC2CCC1C2)C1CC2C=CC1C2.
What is the InChIKey of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZWIKBEHAUOUBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O3/c19-17(20,21)16(26,18(22,23)24)15(8-10-2-4-12(15)6-10)27-14(25)13-7-9-1-3-11(13)5-9/h1,3,9-13,26H,2,4-8H2.
What are the key properties of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 398.34 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58937700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).