1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane

C12H8F18O3 — CID 23264802

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)COCOCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F18O3/c13-5(14,7(17,18)9(21,22)11(25,26)27)1-31-3-33-4-32-2-6(15,16)8(19,20)10(23,24)12(28,29)30/h1-4H2
InChIKeyJBCRCURETLTHDU-UHFFFAOYSA-N
MW542.16 g/mol
LogP5.89
Rot. Bonds12

About 1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane

1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane (PubChem CID 23264802) has the molecular formula C12H8F18O3 and a molecular weight of 542.16 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane
PubChem CID23264802
Molecular FormulaC12H8F18O3
Molecular Weight542.16 g/mol
Exact Mass542.02
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)COCOCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F18O3/c13-5(14,7(17,18)9(21,22)11(25,26)27)1-31-3-33-4-32-2-6(15,16)8(19,20)10(23,24)12(28,29)30/h1-4H2
InChIKeyJBCRCURETLTHDU-UHFFFAOYSA-N
XLogP5.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.16
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4-Octafluoro-5-{[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]methoxy}pentane
CID 618624
Bis(2,2,3,3,4,4,5,5-octafluoropentyl)carbonate
CID 14090569
Di-(1,1,3-trihydrotetrafluoropropoxy)methane
CID 12839497
2,2,3,3,4,4,5,5-Octafluoropentyl ethyl carbonate
CID 14533042
[Bis(octafluoro-amyloxy)methane]
CID 129763202
7-(Bis((2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy)methoxy)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptane
CID 417122
3,3'-[Oxybis(methyleneoxy)]bis(1,1,2,2-tetrafluoropropane)
CID 1798214
1,1,2,2,3,3,4,4-Octafluoro-5-({[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]methoxy}methoxy)pentane
CID 2780752
2-[(2,2,3,3,4,4,5,5-Octafluoropentyl)oxy]-1,3-dioxolane
CID 2780753
5-[Bis(2,2,3,3,4,4,5,5-octafluoropentoxy)methoxy]-1,1,2,2,3,3,4,4-octafluoropentane
CID 14533033
1,1,1,2,2,3,3-Heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutoxymethoxy)butane
CID 19425313
1-(1,1,1,3,3,3-Hexafluoro-2-methoxypropan-2-yl)oxypentane
CID 19761968

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane (CID 23264802) is 1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)COCOCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane?
The InChIKey is JBCRCURETLTHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F18O3/c13-5(14,7(17,18)9(21,22)11(25,26)27)1-31-3-33-4-32-2-6(15,16)8(19,20)10(23,24)12(28,29)30/h1-4H2.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane?
1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane has a molecular weight of 542.16 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane is sourced from PubChem (CID 23264802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).