[1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate

C20H30F2O6 — CID 129106203

IUPAC[1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate
SMILESCC1CC2CC(C1)CC(C)(C(=O)OC(F)(F)C(=O)OCCOC(=O)C(C)C)C2
InChIInChI=1S/C20H30F2O6/c1-12(2)16(23)26-5-6-27-18(25)20(21,22)28-17(24)19(4)10-14-7-13(3)8-15(9-14)11-19/h12-15H,5-11H2,1-4H3
InChIKeyMDPKSGKIRLASIF-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.72
Rot. Bonds7

About [1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate

[1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 129106203) has the molecular formula C20H30F2O6 and a molecular weight of 404.45 g/mol. Its IUPAC name is [1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate
PubChem CID129106203
Molecular FormulaC20H30F2O6
Molecular Weight404.45 g/mol
Exact Mass404.20
IUPAC Name[1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate
SMILESCC1CC2CC(C1)CC(C)(C(=O)OC(F)(F)C(=O)OCCOC(=O)C(C)C)C2
InChIInChI=1S/C20H30F2O6/c1-12(2)16(23)26-5-6-27-18(25)20(21,22)28-17(24)19(4)10-14-7-13(3)8-15(9-14)11-19/h12-15H,5-11H2,1-4H3
InChIKeyMDPKSGKIRLASIF-UHFFFAOYSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
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'}

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Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate (CID 129106203) is [1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate is CC1CC2CC(C1)CC(C)(C(=O)OC(F)(F)C(=O)OCCOC(=O)C(C)C)C2.
What is the InChIKey of [1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is MDPKSGKIRLASIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O6/c1-12(2)16(23)26-5-6-27-18(25)20(21,22)28-17(24)19(4)10-14-7-13(3)8-15(9-14)11-19/h12-15H,5-11H2,1-4H3.
What are the key properties of [1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate?
[1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 404.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 129106203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).