1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one

C15H10F18O4 — CID 123772947

IUPAC1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one
SMILESCCC(C(=O)CCOC(F)(C(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H10F18O4/c1-2-5(10(18,19)20)6(34)3-4-36-8(16,12(23,24)25)7(35)9(17,13(26,27)28)37-15(32,33)11(21,22)14(29,30)31/h5H,2-4H2,1H3
InChIKeyPMBXKFVWUNYHEO-UHFFFAOYSA-N
MW596.21 g/mol
LogP6.38
Rot. Bonds11

About 1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one

1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one (PubChem CID 123772947) has the molecular formula C15H10F18O4 and a molecular weight of 596.21 g/mol. Its IUPAC name is 1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one.

Molecular Properties

Compound Name1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one
PubChem CID123772947
Molecular FormulaC15H10F18O4
Molecular Weight596.21 g/mol
Exact Mass596.03
IUPAC Name1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one
SMILESCCC(C(=O)CCOC(F)(C(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H10F18O4/c1-2-5(10(18,19)20)6(34)3-4-36-8(16,12(23,24)25)7(35)9(17,13(26,27)28)37-15(32,33)11(21,22)14(29,30)31/h5H,2-4H2,1H3
InChIKeyPMBXKFVWUNYHEO-UHFFFAOYSA-N
XLogP6.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.21
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one?
The IUPAC name of 1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one (CID 123772947) is 1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one.
What is the SMILES notation for 1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one?
The canonical SMILES for 1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one is CCC(C(=O)CCOC(F)(C(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one?
The InChIKey is PMBXKFVWUNYHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F18O4/c1-2-5(10(18,19)20)6(34)3-4-36-8(16,12(23,24)25)7(35)9(17,13(26,27)28)37-15(32,33)11(21,22)14(29,30)31/h5H,2-4H2,1H3.
What are the key properties of 1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one?
1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one has a molecular weight of 596.21 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,2,4,5,5,5-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-oxopentan-2-yl]oxy-4-(trifluoromethyl)hexan-3-one is sourced from PubChem (CID 123772947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).