5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane

C21H25F17O — CID 54555810

IUPAC5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane
SMILESCCCC(COC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)CC(C)(C)C
InChIInChI=1S/C21H25F17O/c1-6-7-11(10(2)8-14(3,4)5)9-39-13(17(24,25)26)12(15(22,18(27,28)29)19(30,31)32)16(23,20(33,34)35)21(36,37)38/h10-11H,6-9H2,1-5H3
InChIKeyZNBZPMIHLCCDOM-UHFFFAOYSA-N
MW616.40 g/mol
LogP9.97
Rot. Bonds9

About 5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane

5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane (PubChem CID 54555810) has the molecular formula C21H25F17O and a molecular weight of 616.40 g/mol. Its IUPAC name is 5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane.

Molecular Properties

Compound Name5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane
PubChem CID54555810
Molecular FormulaC21H25F17O
Molecular Weight616.40 g/mol
Exact Mass616.16
IUPAC Name5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane
SMILESCCCC(COC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)CC(C)(C)C
InChIInChI=1S/C21H25F17O/c1-6-7-11(10(2)8-14(3,4)5)9-39-13(17(24,25)26)12(15(22,18(27,28)29)19(30,31)32)16(23,20(33,34)35)21(36,37)38/h10-11H,6-9H2,1-5H3
InChIKeyZNBZPMIHLCCDOM-UHFFFAOYSA-N
XLogP9.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.40
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane?
The IUPAC name of 5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane (CID 54555810) is 5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane.
What is the SMILES notation for 5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane?
The canonical SMILES for 5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane is CCCC(COC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)CC(C)(C)C.
What is the InChIKey of 5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane?
The InChIKey is ZNBZPMIHLCCDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F17O/c1-6-7-11(10(2)8-14(3,4)5)9-39-13(17(24,25)26)12(15(22,18(27,28)29)19(30,31)32)16(23,20(33,34)35)21(36,37)38/h10-11H,6-9H2,1-5H3.
What are the key properties of 5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane?
5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane has a molecular weight of 616.40 g/mol, XLogP of 9.97, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxymethyl]-2,2,4-trimethyloctane is sourced from PubChem (CID 54555810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).