3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane

C17H23F13O — CID 18787824

IUPAC3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane
SMILESCC(CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C17H23F13O/c1-10(9-11(2,3)4)5-7-31-8-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10H,5-9H2,1-4H3
InChIKeyOYZBUZLNYAMFNP-UHFFFAOYSA-N
MW490.34 g/mol
LogP7.59
Rot. Bonds11

About 3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane

3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane (PubChem CID 18787824) has the molecular formula C17H23F13O and a molecular weight of 490.34 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane.

Molecular Properties

Compound Name3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane
PubChem CID18787824
Molecular FormulaC17H23F13O
Molecular Weight490.34 g/mol
Exact Mass490.15
IUPAC Name3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane
SMILESCC(CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C17H23F13O/c1-10(9-11(2,3)4)5-7-31-8-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10H,5-9H2,1-4H3
InChIKeyOYZBUZLNYAMFNP-UHFFFAOYSA-N
XLogP7.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.34
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-Ethoxy-1,1,2,2,3,3-hexafluoropropyl)cyclohexane
CID 18725571
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)(3,5,5-trimethylhexyl) ether
CID 18787822
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-(4-methylpentan-2-yloxy)decane
CID 18787828
1,1,1-Trifluoro-2-(octoxymethyl)heptane
CID 22002805
12-(1,1,2,2-Tetrafluoroethoxymethyl)pentacosane
CID 53946168
9-[(1,1,2,2-Tetrafluoroethoxy)methyl]nonadecane
CID 54339885
[2,2,2-Trifluoro-1-[2-methyl-2-(trifluoromethyl)butoxy]ethyl]cyclohexane
CID 58952846
2,2-Difluoro-1-propoxy-3-(trifluoromethyl)heptane
CID 59271114
3-(5,5-Difluoro-6,6-dimethylheptyl)-3-ethyl-4-methyloxolane
CID 68343134
3-(3,3-Difluoro-4-methylpentyl)-3-methyloxolane
CID 68343144
3-(6,6-Difluoro-7-methyloctyl)-3-methyloxolane
CID 68343175
3-(4,4-Difluoro-5-methylhexyl)-3-methyloxolane
CID 68343177

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane?
The IUPAC name of 3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane (CID 18787824) is 3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane.
What is the SMILES notation for 3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane?
The canonical SMILES for 3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane is CC(CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane?
The InChIKey is OYZBUZLNYAMFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F13O/c1-10(9-11(2,3)4)5-7-31-8-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10H,5-9H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane?
3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane has a molecular weight of 490.34 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)hexane is sourced from PubChem (CID 18787824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).