(Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene

C15H21F9O2 — CID 157261606

IUPAC(Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene
SMILESCCC(CC(F)(F)F)/C(=C/C(OC)C(CC(F)(F)F)CC(F)(F)F)OC
InChIInChI=1S/C15H21F9O2/c1-4-9(6-13(16,17)18)11(25-2)5-12(26-3)10(7-14(19,20)21)8-15(22,23)24/h5,9-10,12H,4,6-8H2,1-3H3/b11-5-
InChIKeyQFSGTOLWWSQYTR-WZUFQYTHSA-N
MW404.31 g/mol
LogP6.03
Rot. Bonds9

About (Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene

(Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene (PubChem CID 157261606) has the molecular formula C15H21F9O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is (Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene.

Molecular Properties

Compound Name(Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene
PubChem CID157261606
Molecular FormulaC15H21F9O2
Molecular Weight404.31 g/mol
Exact Mass404.14
IUPAC Name(Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene
SMILESCCC(CC(F)(F)F)/C(=C/C(OC)C(CC(F)(F)F)CC(F)(F)F)OC
InChIInChI=1S/C15H21F9O2/c1-4-9(6-13(16,17)18)11(25-2)5-12(26-3)10(7-14(19,20)21)8-15(22,23)24/h5,9-10,12H,4,6-8H2,1-3H3/b11-5-
InChIKeyQFSGTOLWWSQYTR-WZUFQYTHSA-N
XLogP6.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.31
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene?
The IUPAC name of (Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene (CID 157261606) is (Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene.
What is the SMILES notation for (Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene?
The canonical SMILES for (Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene is CCC(CC(F)(F)F)/C(=C/C(OC)C(CC(F)(F)F)CC(F)(F)F)OC.
What is the InChIKey of (Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene?
The InChIKey is QFSGTOLWWSQYTR-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H21F9O2/c1-4-9(6-13(16,17)18)11(25-2)5-12(26-3)10(7-14(19,20)21)8-15(22,23)24/h5,9-10,12H,4,6-8H2,1-3H3/b11-5-.
What are the key properties of (Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene?
(Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene has a molecular weight of 404.31 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethyl-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-7-(2,2,2-trifluoroethyl)non-4-ene is sourced from PubChem (CID 157261606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).