1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate

C14H18F8O4 — CID 54292401

IUPAC1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate
SMILESC=C(C(=O)OOC(F)C(F)(F)C(F)(F)C(F)(F)F)C(OC(C)C)C(C)C
InChIInChI=1S/C14H18F8O4/c1-6(2)9(24-7(3)4)8(5)10(23)25-26-11(15)12(16,17)13(18,19)14(20,21)22/h6-7,9,11H,5H2,1-4H3
InChIKeyRYKRTDGCJBSJBU-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.60
Rot. Bonds9

About 1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate

1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate (PubChem CID 54292401) has the molecular formula C14H18F8O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate.

Molecular Properties

Compound Name1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate
PubChem CID54292401
Molecular FormulaC14H18F8O4
Molecular Weight402.28 g/mol
Exact Mass402.11
IUPAC Name1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate
SMILESC=C(C(=O)OOC(F)C(F)(F)C(F)(F)C(F)(F)F)C(OC(C)C)C(C)C
InChIInChI=1S/C14H18F8O4/c1-6(2)9(24-7(3)4)8(5)10(23)25-26-11(15)12(16,17)13(18,19)14(20,21)22/h6-7,9,11H,5H2,1-4H3
InChIKeyRYKRTDGCJBSJBU-UHFFFAOYSA-N
XLogP4.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate?
The IUPAC name of 1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate (CID 54292401) is 1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate.
What is the SMILES notation for 1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate?
The canonical SMILES for 1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate is C=C(C(=O)OOC(F)C(F)(F)C(F)(F)C(F)(F)F)C(OC(C)C)C(C)C.
What is the InChIKey of 1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate?
The InChIKey is RYKRTDGCJBSJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F8O4/c1-6(2)9(24-7(3)4)8(5)10(23)25-26-11(15)12(16,17)13(18,19)14(20,21)22/h6-7,9,11H,5H2,1-4H3.
What are the key properties of 1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate?
1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate has a molecular weight of 402.28 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,4-octafluorobutyl 4-methyl-2-methylidene-3-propan-2-yloxypentaneperoxoate is sourced from PubChem (CID 54292401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).