[5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate

C20H23F11O2 — CID 89159780

IUPAC[5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate
SMILESCC(C)CC(CCC1(F)C(F)C(F)(F)C(F)(F)C1(F)F)OC(=O)C1(C(F)(F)F)CC=CCC1
InChIInChI=1S/C20H23F11O2/c1-11(2)10-12(33-14(32)15(20(29,30)31)7-4-3-5-8-15)6-9-16(22)13(21)17(23,24)19(27,28)18(16,25)26/h3-4,11-13H,5-10H2,1-2H3
InChIKeyBAVUXMUVZGJTHO-UHFFFAOYSA-N
MW504.38 g/mol
LogP6.98
Rot. Bonds7

About [5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate

[5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 89159780) has the molecular formula C20H23F11O2 and a molecular weight of 504.38 g/mol. Its IUPAC name is [5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate
PubChem CID89159780
Molecular FormulaC20H23F11O2
Molecular Weight504.38 g/mol
Exact Mass504.15
IUPAC Name[5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate
SMILESCC(C)CC(CCC1(F)C(F)C(F)(F)C(F)(F)C1(F)F)OC(=O)C1(C(F)(F)F)CC=CCC1
InChIInChI=1S/C20H23F11O2/c1-11(2)10-12(33-14(32)15(20(29,30)31)7-4-3-5-8-15)6-9-16(22)13(21)17(23,24)19(27,28)18(16,25)26/h3-4,11-13H,5-10H2,1-2H3
InChIKeyBAVUXMUVZGJTHO-UHFFFAOYSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 56.98
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 [5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of [5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate (CID 89159780) is [5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate is CC(C)CC(CCC1(F)C(F)C(F)(F)C(F)(F)C1(F)F)OC(=O)C1(C(F)(F)F)CC=CCC1.
What is the InChIKey of [5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is BAVUXMUVZGJTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F11O2/c1-11(2)10-12(33-14(32)15(20(29,30)31)7-4-3-5-8-15)6-9-16(22)13(21)17(23,24)19(27,28)18(16,25)26/h3-4,11-13H,5-10H2,1-2H3.
What are the key properties of [5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate?
[5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 504.38 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 89159780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).