1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene

C20H42F6O5 — CID 158929108

IUPAC1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene
SMILESC.C.C.C.C=CCOCOCC=C.CCCOC(F)(F)OC(F)(F)C(F)(F)OCCC
InChIInChI=1S/C9H14F6O3.C7H12O2.4CH4/c1-3-5-16-7(10,11)8(12,13)18-9(14,15)17-6-4-2;1-3-5-8-7-9-6-4-2;;;;/h3-6H2,1-2H3;3-4H,1-2,5-7H2;4*1H4
InChIKeyJIUYIDNGKYPSTI-UHFFFAOYSA-N
MW476.54 g/mol
LogP7.49
Rot. Bonds15

About 1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene

1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene (PubChem CID 158929108) has the molecular formula C20H42F6O5 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene.

Molecular Properties

Compound Name1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene
PubChem CID158929108
Molecular FormulaC20H42F6O5
Molecular Weight476.54 g/mol
Exact Mass476.29
IUPAC Name1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene
SMILESC.C.C.C.C=CCOCOCC=C.CCCOC(F)(F)OC(F)(F)C(F)(F)OCCC
InChIInChI=1S/C9H14F6O3.C7H12O2.4CH4/c1-3-5-16-7(10,11)8(12,13)18-9(14,15)17-6-4-2;1-3-5-8-7-9-6-4-2;;;;/h3-6H2,1-2H3;3-4H,1-2,5-7H2;4*1H4
InChIKeyJIUYIDNGKYPSTI-UHFFFAOYSA-N
XLogP7.49
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene?
The IUPAC name of 1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene (CID 158929108) is 1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene.
What is the SMILES notation for 1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene?
The canonical SMILES for 1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene is C.C.C.C.C=CCOCOCC=C.CCCOC(F)(F)OC(F)(F)C(F)(F)OCCC.
What is the InChIKey of 1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene?
The InChIKey is JIUYIDNGKYPSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O3.C7H12O2.4CH4/c1-3-5-16-7(10,11)8(12,13)18-9(14,15)17-6-4-2;1-3-5-8-7-9-6-4-2;;;;/h3-6H2,1-2H3;3-4H,1-2,5-7H2;4*1H4.
What are the key properties of 1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene?
1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene has a molecular weight of 476.54 g/mol, XLogP of 7.49, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[difluoro(propoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]propane;methane;3-(prop-2-enoxymethoxy)prop-1-ene is sourced from PubChem (CID 158929108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).