[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate

C21H25F7O6 — CID 89087132

IUPAC[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate
SMILESCCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)F
InChIInChI=1S/C21H25F7O6/c1-3-32-16(31)20(21(26,27)28,33-5-4-19(24,25)17(2,22)23)34-15(30)18-8-11-6-12(9-18)14(29)13(7-11)10-18/h11-13H,3-10H2,1-2H3
InChIKeyGOTWWYWWIOWEOM-UHFFFAOYSA-N
MW506.41 g/mol
LogP4.44
Rot. Bonds9

About [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate

[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate (PubChem CID 89087132) has the molecular formula C21H25F7O6 and a molecular weight of 506.41 g/mol. Its IUPAC name is [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate.

Molecular Properties

Compound Name[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate
PubChem CID89087132
Molecular FormulaC21H25F7O6
Molecular Weight506.41 g/mol
Exact Mass506.15
IUPAC Name[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate
SMILESCCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)F
InChIInChI=1S/C21H25F7O6/c1-3-32-16(31)20(21(26,27)28,33-5-4-19(24,25)17(2,22)23)34-15(30)18-8-11-6-12(9-18)14(29)13(7-11)10-18/h11-13H,3-10H2,1-2H3
InChIKeyGOTWWYWWIOWEOM-UHFFFAOYSA-N
XLogP4.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate?
The IUPAC name of [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate (CID 89087132) is [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate.
What is the SMILES notation for [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate?
The canonical SMILES for [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate is CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)F.
What is the InChIKey of [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate?
The InChIKey is GOTWWYWWIOWEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F7O6/c1-3-32-16(31)20(21(26,27)28,33-5-4-19(24,25)17(2,22)23)34-15(30)18-8-11-6-12(9-18)14(29)13(7-11)10-18/h11-13H,3-10H2,1-2H3.
What are the key properties of [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate?
[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate has a molecular weight of 506.41 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 4-oxoadamantane-1-carboxylate is sourced from PubChem (CID 89087132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).