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

C34H54F10O4 — CID 23405465

IUPAC2-[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
SMILESCCCOC(C)OC(C1CC2CC1C(C(C)(C)CC(C)(CC)C1CCCC1(C)OC(C)OC)C2)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H54F10O4/c1-10-15-46-21(4)48-30(31(35,36)33(39,40)41,32(37,38)34(42,43)44)25-18-22-16-23(25)24(17-22)27(5,6)19-28(7,11-2)26-13-12-14-29(26,8)47-20(3)45-9/h20-26H,10-19H2,1-9H3
InChIKeyRRBVVLJHXMULKI-UHFFFAOYSA-N
MW716.78 g/mol
LogP10.97
Rot. Bonds16

About 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

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 (PubChem CID 23405465) has the molecular formula C34H54F10O4 and a molecular weight of 716.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID23405465
Molecular FormulaC34H54F10O4
Molecular Weight716.78 g/mol
Exact Mass716.39
IUPAC Name2-[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
SMILESCCCOC(C)OC(C1CC2CC1C(C(C)(C)CC(C)(CC)C1CCCC1(C)OC(C)OC)C2)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H54F10O4/c1-10-15-46-21(4)48-30(31(35,36)33(39,40)41,32(37,38)34(42,43)44)25-18-22-16-23(25)24(17-22)27(5,6)19-28(7,11-2)26-13-12-14-29(26,8)47-20(3)45-9/h20-26H,10-19H2,1-9H3
InChIKeyRRBVVLJHXMULKI-UHFFFAOYSA-N
XLogP10.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 510.97
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOC(C)OC(C1CC2CC1C(C(C)(C)CC(C)(CC)C1CCCC1(C)OC(C)OC)C2)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is RRBVVLJHXMULKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54F10O4/c1-10-15-46-21(4)48-30(31(35,36)33(39,40)41,32(37,38)34(42,43)44)25-18-22-16-23(25)24(17-22)27(5,6)19-28(7,11-2)26-13-12-14-29(26,8)47-20(3)45-9/h20-26H,10-19H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 716.78 g/mol, XLogP of 10.97, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23405465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).