[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H16F10O5 — CID 58789597

IUPAC[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C17H16F10O5/c1-13(5-7-2-3-8(13)4-7)12(29)31-6-9(28)32-10(16(22,23)24)15(20,21)14(30,11(18)19)17(25,26)27/h2-3,7-8,10-11,30H,4-6H2,1H3
InChIKeyZDQJIDWYAPNPDN-UHFFFAOYSA-N
MW490.29 g/mol
LogP3.80
Rot. Bonds7

About [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58789597) has the molecular formula C17H16F10O5 and a molecular weight of 490.29 g/mol. Its IUPAC name is [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58789597
Molecular FormulaC17H16F10O5
Molecular Weight490.29 g/mol
Exact Mass490.08
IUPAC Name[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C17H16F10O5/c1-13(5-7-2-3-8(13)4-7)12(29)31-6-9(28)32-10(16(22,23)24)15(20,21)14(30,11(18)19)17(25,26)27/h2-3,7-8,10-11,30H,4-6H2,1H3
InChIKeyZDQJIDWYAPNPDN-UHFFFAOYSA-N
XLogP3.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58789597) is [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F)CC2C=CC1C2.
What is the InChIKey of [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZDQJIDWYAPNPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F10O5/c1-13(5-7-2-3-8(13)4-7)12(29)31-6-9(28)32-10(16(22,23)24)15(20,21)14(30,11(18)19)17(25,26)27/h2-3,7-8,10-11,30H,4-6H2,1H3.
What are the key properties of [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 490.29 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58789597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).