1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane

C20H36F6O — CID 89175641

IUPAC1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane
SMILESCCCCCCCCCCCCOCCC(F)(F)CC(F)(F)CC(C)(F)F
InChIInChI=1S/C20H36F6O/c1-3-4-5-6-7-8-9-10-11-12-14-27-15-13-19(23,24)17-20(25,26)16-18(2,21)22/h3-17H2,1-2H3
InChIKeyZPRSMLUSWRPODS-UHFFFAOYSA-N
MW406.50 g/mol
LogP8.02
Rot. Bonds18

About 1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane

1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane (PubChem CID 89175641) has the molecular formula C20H36F6O and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane.

Molecular Properties

Compound Name1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane
PubChem CID89175641
Molecular FormulaC20H36F6O
Molecular Weight406.50 g/mol
Exact Mass406.27
IUPAC Name1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane
SMILESCCCCCCCCCCCCOCCC(F)(F)CC(F)(F)CC(C)(F)F
InChIInChI=1S/C20H36F6O/c1-3-4-5-6-7-8-9-10-11-12-14-27-15-13-19(23,24)17-20(25,26)16-18(2,21)22/h3-17H2,1-2H3
InChIKeyZPRSMLUSWRPODS-UHFFFAOYSA-N
XLogP8.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane?
The IUPAC name of 1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane (CID 89175641) is 1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane.
What is the SMILES notation for 1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane?
The canonical SMILES for 1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane is CCCCCCCCCCCCOCCC(F)(F)CC(F)(F)CC(C)(F)F.
What is the InChIKey of 1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane?
The InChIKey is ZPRSMLUSWRPODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F6O/c1-3-4-5-6-7-8-9-10-11-12-14-27-15-13-19(23,24)17-20(25,26)16-18(2,21)22/h3-17H2,1-2H3.
What are the key properties of 1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane?
1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane has a molecular weight of 406.50 g/mol, XLogP of 8.02, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,5,5,7,7-hexafluorooctoxy)dodecane is sourced from PubChem (CID 89175641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).