1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane

C37H57F11O4 — CID 23405395

IUPAC1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane
SMILESCCCOC(C)(F)OC1(C)CC2CCC1(C(C)(CC)CC(C)(C)C13CCC(C1)C(C(OC(C)OCC)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C3)C2
InChIInChI=1S/C37H57F11O4/c1-10-17-50-30(9,38)52-29(8)18-24-13-16-32(29,19-24)28(7,11-2)22-27(5,6)31-15-14-25(20-31)26(21-31)33(51-23(4)49-12-3,34(39,40)36(43,44)45)35(41,42)37(46,47)48/h23-26H,10-22H2,1-9H3
InChIKeyQVVYPMYRQXMZGP-UHFFFAOYSA-N
MW774.84 g/mol
LogP12.19
Rot. Bonds17

About 1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane

1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane (PubChem CID 23405395) has the molecular formula C37H57F11O4 and a molecular weight of 774.84 g/mol. Its IUPAC name is 1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane
PubChem CID23405395
Molecular FormulaC37H57F11O4
Molecular Weight774.84 g/mol
Exact Mass774.41
IUPAC Name1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane
SMILESCCCOC(C)(F)OC1(C)CC2CCC1(C(C)(CC)CC(C)(C)C13CCC(C1)C(C(OC(C)OCC)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C3)C2
InChIInChI=1S/C37H57F11O4/c1-10-17-50-30(9,38)52-29(8)18-24-13-16-32(29,19-24)28(7,11-2)22-27(5,6)31-15-14-25(20-31)26(21-31)33(51-23(4)49-12-3,34(39,40)36(43,44)45)35(41,42)37(46,47)48/h23-26H,10-22H2,1-9H3
InChIKeyQVVYPMYRQXMZGP-UHFFFAOYSA-N
XLogP12.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.84
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[2-(1-Ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 20771671
4-[2-(1-Ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 20771672
2-[[1-[3,5-Dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 23405343
2-[[1-[3,6-Dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 23405344
2-[2-[2-[4-[2-(1-Ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane
CID 23405346
2-[2-[5-[2-[2-(1-Butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane
CID 23405370
1-[2-(1-Butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane
CID 23405398
2-[4-[4-[2-(1-Butoxyethoxy)-2-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol
CID 23405402
1-[4-[2-(1-Butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane
CID 23405463
2-[1,1,1,2,2,4,4,5,5,5-Decafluoro-3-(1-propoxyethoxy)pentan-3-yl]-6-[4-[2-(1-methoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane
CID 23405465
1-[5-(1-Ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane
CID 23405508
7-(2-Butoxy-1,1,1-trifluoropropan-2-yl)oxy-1-[5-[4-[1,1,1,3,3,3-hexafluoro-2-(1-methoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3-methylhexan-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)bicyclo[2.2.1]heptane
CID 23405523

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane?
The IUPAC name of 1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane (CID 23405395) is 1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for 1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane?
The canonical SMILES for 1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane is CCCOC(C)(F)OC1(C)CC2CCC1(C(C)(CC)CC(C)(C)C13CCC(C1)C(C(OC(C)OCC)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C3)C2.
What is the InChIKey of 1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane?
The InChIKey is QVVYPMYRQXMZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57F11O4/c1-10-17-50-30(9,38)52-29(8)18-24-13-16-32(29,19-24)28(7,11-2)22-27(5,6)31-15-14-25(20-31)26(21-31)33(51-23(4)49-12-3,34(39,40)36(43,44)45)35(41,42)37(46,47)48/h23-26H,10-22H2,1-9H3.
What are the key properties of 1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane?
1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane has a molecular weight of 774.84 g/mol, XLogP of 12.19, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[3-(1-ethoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-2-(1-fluoro-1-propoxyethoxy)-2-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 23405395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).