[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate

C19H26F4O6 — CID 129190166

IUPAC[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C19H26F4O6/c1-4-17(2,3)15(25)27-7-8-28-16(26)18(20,21)19(22,23)29-14(24)13-10-11-5-6-12(13)9-11/h11-13H,4-10H2,1-3H3
InChIKeyDZAJSUBCCJXIRY-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.72
Rot. Bonds9

About [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate

[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 129190166) has the molecular formula C19H26F4O6 and a molecular weight of 426.40 g/mol. Its IUPAC name is [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID129190166
Molecular FormulaC19H26F4O6
Molecular Weight426.40 g/mol
Exact Mass426.17
IUPAC Name[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C19H26F4O6/c1-4-17(2,3)15(25)27-7-8-28-16(26)18(20,21)19(22,23)29-14(24)13-10-11-5-6-12(13)9-11/h11-13H,4-10H2,1-3H3
InChIKeyDZAJSUBCCJXIRY-UHFFFAOYSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 129190166) is [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)OC(=O)C1CC2CCC1C2.
What is the InChIKey of [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DZAJSUBCCJXIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F4O6/c1-4-17(2,3)15(25)27-7-8-28-16(26)18(20,21)19(22,23)29-14(24)13-10-11-5-6-12(13)9-11/h11-13H,4-10H2,1-3H3.
What are the key properties of [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate?
[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 426.40 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 129190166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).