5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene

C20H24F12O3 — CID 58743452

IUPAC5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene
SMILESCCOCOC(CC(C)CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H24F12O3/c1-3-33-10-34-15(17(21,22)23,18(24,25)26)8-11(2)9-16(19(27,28)29,20(30,31)32)35-14-7-12-4-5-13(14)6-12/h4-5,11-14H,3,6-10H2,1-2H3
InChIKeyBMDXLLJZLNYUCQ-UHFFFAOYSA-N
MW540.39 g/mol
LogP7.12
Rot. Bonds10

About 5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene

5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene (PubChem CID 58743452) has the molecular formula C20H24F12O3 and a molecular weight of 540.39 g/mol. Its IUPAC name is 5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene
PubChem CID58743452
Molecular FormulaC20H24F12O3
Molecular Weight540.39 g/mol
Exact Mass540.15
IUPAC Name5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene
SMILESCCOCOC(CC(C)CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H24F12O3/c1-3-33-10-34-15(17(21,22)23,18(24,25)26)8-11(2)9-16(19(27,28)29,20(30,31)32)35-14-7-12-4-5-13(14)6-12/h4-5,11-14H,3,6-10H2,1-2H3
InChIKeyBMDXLLJZLNYUCQ-UHFFFAOYSA-N
XLogP7.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.39
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene (CID 58743452) is 5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene is CCOCOC(CC(C)CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene?
The InChIKey is BMDXLLJZLNYUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F12O3/c1-3-33-10-34-15(17(21,22)23,18(24,25)26)8-11(2)9-16(19(27,28)29,20(30,31)32)35-14-7-12-4-5-13(14)6-12/h4-5,11-14H,3,6-10H2,1-2H3.
What are the key properties of 5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene?
5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene has a molecular weight of 540.39 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58743452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).