3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene

C9H5F13O — CID 13267237

IUPAC3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene
SMILESCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13O/c1-2-23-4(3(6(12,13)14)7(15,16)17)5(10,11)8(18,19)9(20,21)22/h2H2,1H3
InChIKeyTUHBSKPBTSNIMG-UHFFFAOYSA-N
MW376.11 g/mol
LogP5.23
Rot. Bonds4

About 3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene

3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene (PubChem CID 13267237) has the molecular formula C9H5F13O and a molecular weight of 376.11 g/mol. Its IUPAC name is 3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene.

Molecular Properties

Compound Name3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene
PubChem CID13267237
Molecular FormulaC9H5F13O
Molecular Weight376.11 g/mol
Exact Mass376.01
IUPAC Name3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene
SMILESCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13O/c1-2-23-4(3(6(12,13)14)7(15,16)17)5(10,11)8(18,19)9(20,21)22/h2H2,1H3
InChIKeyTUHBSKPBTSNIMG-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.11
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,4,4,5,5,5-Octafluoro-3-propan-2-yloxy-2-(trifluoromethyl)pent-2-ene
CID 13513419
3-Butan-2-yloxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene
CID 13513420
1,1,1,4,4,5,5,5-Octafluoro-3-(2-methylpropoxy)-2-(trifluoromethyl)pent-2-ene
CID 13513421
3-Ethoxyperfluoro-2-methyl-2-pentene
CID 12662703
2,4-Bis(trifluoromethyl)-3-methoxy-1,1,1,5,5,5-hexafluoro-2-pentene
CID 23233564
2-Ethoxy-1,1,1,3,4,4,5,5,5-nonafluoropent-2-ene
CID 12756899
1,1,1,4,4,5,5,5-Octafluoro-3-(2,2,3,3-tetrafluoropropoxy)-2-(trifluoromethyl)pent-2-ene
CID 13513424
1,1,1,4,4,5,5,5-Octafluoro-3-propoxy-2-(trifluoromethyl)pent-2-ene
CID 15006628
1,1,1,4,5,5,5-Heptafluoro-3-propoxy-2,4-bis(trifluoromethyl)pent-2-ene
CID 15124829
1,1,1,4,5,5,5-Heptafluoro-3-(3-methylbutoxy)-2,4-bis(trifluoromethyl)pent-2-ene
CID 19761938
3-Ethoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene
CID 19761951
3-Butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene
CID 19761956

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene?
The IUPAC name of 3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene (CID 13267237) is 3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene.
What is the SMILES notation for 3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene?
The canonical SMILES for 3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene is CCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene?
The InChIKey is TUHBSKPBTSNIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F13O/c1-2-23-4(3(6(12,13)14)7(15,16)17)5(10,11)8(18,19)9(20,21)22/h2H2,1H3.
What are the key properties of 3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene?
3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene has a molecular weight of 376.11 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,1,1,4,4,5,5,6,6,6-decafluoro-2-(trifluoromethyl)hex-2-ene is sourced from PubChem (CID 13267237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).