3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane

C18H22F8O4 — CID 58895073

IUPAC3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESFC(F)(OCC1CCC2OC2C1)C(F)(F)C(F)(F)C(F)(F)OCC1CCC2OC2C1
InChIInChI=1S/C18H22F8O4/c19-15(20,17(23,24)27-7-9-1-3-11-13(5-9)29-11)16(21,22)18(25,26)28-8-10-2-4-12-14(6-10)30-12/h9-14H,1-8H2
InChIKeySVBSQDHDINRGKH-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.61
Rot. Bonds9

About 3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane

3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 58895073) has the molecular formula C18H22F8O4 and a molecular weight of 454.35 g/mol. Its IUPAC name is 3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID58895073
Molecular FormulaC18H22F8O4
Molecular Weight454.35 g/mol
Exact Mass454.14
IUPAC Name3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESFC(F)(OCC1CCC2OC2C1)C(F)(F)C(F)(F)C(F)(F)OCC1CCC2OC2C1
InChIInChI=1S/C18H22F8O4/c19-15(20,17(23,24)27-7-9-1-3-11-13(5-9)29-11)16(21,22)18(25,26)28-8-10-2-4-12-14(6-10)30-12/h9-14H,1-8H2
InChIKeySVBSQDHDINRGKH-UHFFFAOYSA-N
XLogP4.61
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane with MolForge

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Related Compounds

4,4'-(Oxybis(methylene))bis(7-oxabicyclo(4.1.0)heptane)
CID 22381519
3-[[1,1,2,2,4,4-Hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 88972121
3-[[1,1,2,2,4,4-Hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 89350533
3-[2-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 13627563
3,3'-[Butane-1,4-diylbis(oxymethylene)]bis(7-oxabicyclo[4.1.0]heptane)
CID 21422024
3-(7-Oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 22957595
3-[2-[1-(7-Oxabicyclo[4.1.0]heptan-3-yl)propan-2-yloxy]propyl]-7-oxabicyclo[4.1.0]heptane
CID 23111976
3-[2-[2-(7-Oxabicyclo[4.1.0]heptan-3-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane
CID 23111981
3-[[7-Oxabicyclo[4.1.0]heptan-3-yl(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 57205693
3-[3-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 58858719
3-[2-[2-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 59698374
3-[4-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 59957052

Frequently Asked Questions

What is the IUPAC name of 3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane (CID 58895073) is 3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane is FC(F)(OCC1CCC2OC2C1)C(F)(F)C(F)(F)C(F)(F)OCC1CCC2OC2C1.
What is the InChIKey of 3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is SVBSQDHDINRGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F8O4/c19-15(20,17(23,24)27-7-9-1-3-11-13(5-9)29-11)16(21,22)18(25,26)28-8-10-2-4-12-14(6-10)30-12/h9-14H,1-8H2.
What are the key properties of 3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 454.35 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,1,2,2,3,3,4,4-octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 58895073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).