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

C15H18F12O2 — CID 147941036

IUPAC(Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene
SMILESCO/C(=C\C(OC)C(CC(F)(F)F)CC(F)(F)F)C(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C15H18F12O2/c1-28-10(8(4-12(16,17)18)5-13(19,20)21)3-11(29-2)9(6-14(22,23)24)7-15(25,26)27/h3,8-10H,4-7H2,1-2H3/b11-3-
InChIKeyILTIPMDHMNVJCJ-JYOAFUTRSA-N
MW458.28 g/mol
LogP6.57
Rot. Bonds9

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

(Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene (PubChem CID 147941036) has the molecular formula C15H18F12O2 and a molecular weight of 458.28 g/mol. Its IUPAC name is (Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene.

Molecular Properties

Compound Name(Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene
PubChem CID147941036
Molecular FormulaC15H18F12O2
Molecular Weight458.28 g/mol
Exact Mass458.11
IUPAC Name(Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene
SMILESCO/C(=C\C(OC)C(CC(F)(F)F)CC(F)(F)F)C(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C15H18F12O2/c1-28-10(8(4-12(16,17)18)5-13(19,20)21)3-11(29-2)9(6-14(22,23)24)7-15(25,26)27/h3,8-10H,4-7H2,1-2H3/b11-3-
InChIKeyILTIPMDHMNVJCJ-JYOAFUTRSA-N
XLogP6.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.28
LogP ≤ 56.57
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)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene?
The IUPAC name of (Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene (CID 147941036) is (Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene.
What is the SMILES notation for (Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene?
The canonical SMILES for (Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene is CO/C(=C\C(OC)C(CC(F)(F)F)CC(F)(F)F)C(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of (Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene?
The InChIKey is ILTIPMDHMNVJCJ-JYOAFUTRSA-N. The full InChI is InChI=1S/C15H18F12O2/c1-28-10(8(4-12(16,17)18)5-13(19,20)21)3-11(29-2)9(6-14(22,23)24)7-15(25,26)27/h3,8-10H,4-7H2,1-2H3/b11-3-.
What are the key properties of (Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene?
(Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene has a molecular weight of 458.28 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene is sourced from PubChem (CID 147941036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).