2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane

C39H56F12O6 — CID 157348842

IUPAC2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(C)(CC)OC)(C3)C1)C2.CCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C4CO4)(C3)C1)C2
InChIInChI=1S/C21H32F6O3.C18H24F6O3/c1-5-16(3,28-4)17-8-14-7-15(9-17)11-18(10-14,12-17)19(20(22,23)24,21(25,26)27)30-13-29-6-2;1-2-25-10-27-16(17(19,20)21,18(22,23)24)15-6-11-3-12(7-15)5-14(4-11,9-15)13-8-26-13/h14-15H,5-13H2,1-4H3;11-13H,2-10H2,1H3
InChIKeyBHHGAKGDJWJIIQ-UHFFFAOYSA-N
MW848.85 g/mol
LogP11.11
Rot. Bonds14

About 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane

2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane (PubChem CID 157348842) has the molecular formula C39H56F12O6 and a molecular weight of 848.85 g/mol. Its IUPAC name is 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane.

Molecular Properties

Compound Name2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane
PubChem CID157348842
Molecular FormulaC39H56F12O6
Molecular Weight848.85 g/mol
Exact Mass848.39
IUPAC Name2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(C)(CC)OC)(C3)C1)C2.CCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C4CO4)(C3)C1)C2
InChIInChI=1S/C21H32F6O3.C18H24F6O3/c1-5-16(3,28-4)17-8-14-7-15(9-17)11-18(10-14,12-17)19(20(22,23)24,21(25,26)27)30-13-29-6-2;1-2-25-10-27-16(17(19,20)21,18(22,23)24)15-6-11-3-12(7-15)5-14(4-11,9-15)13-8-26-13/h14-15H,5-13H2,1-4H3;11-13H,2-10H2,1H3
InChIKeyBHHGAKGDJWJIIQ-UHFFFAOYSA-N
XLogP11.11
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.85
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane?
The IUPAC name of 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane (CID 157348842) is 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane.
What is the SMILES notation for 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane?
The canonical SMILES for 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane is CCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(C)(CC)OC)(C3)C1)C2.CCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C4CO4)(C3)C1)C2.
What is the InChIKey of 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane?
The InChIKey is BHHGAKGDJWJIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6O3.C18H24F6O3/c1-5-16(3,28-4)17-8-14-7-15(9-17)11-18(10-14,12-17)19(20(22,23)24,21(25,26)27)30-13-29-6-2;1-2-25-10-27-16(17(19,20)21,18(22,23)24)15-6-11-3-12(7-15)5-14(4-11,9-15)13-8-26-13/h14-15H,5-13H2,1-4H3;11-13H,2-10H2,1H3.
What are the key properties of 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane?
2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane has a molecular weight of 848.85 g/mol, XLogP of 11.11, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane;1-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane is sourced from PubChem (CID 157348842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).