[1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate

C20H26F4O6 — CID 118910590

IUPAC[1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate
SMILESCC(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26F4O6/c1-11(2)15(25)28-3-4-29-17(27)19(21,22)20(23,24)30-16(26)18-8-12-5-13(9-18)7-14(6-12)10-18/h11-14H,3-10H2,1-2H3
InChIKeyLZCBMSVMWPARQQ-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.72
Rot. Bonds8

About [1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate

[1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate (PubChem CID 118910590) has the molecular formula C20H26F4O6 and a molecular weight of 438.41 g/mol. Its IUPAC name is [1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate
PubChem CID118910590
Molecular FormulaC20H26F4O6
Molecular Weight438.41 g/mol
Exact Mass438.17
IUPAC Name[1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate
SMILESCC(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26F4O6/c1-11(2)15(25)28-3-4-29-17(27)19(21,22)20(23,24)30-16(26)18-8-12-5-13(9-18)7-14(6-12)10-18/h11-14H,3-10H2,1-2H3
InChIKeyLZCBMSVMWPARQQ-UHFFFAOYSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
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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Related Compounds

[1,1,2,2,3,3-hexafluoro-4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutyl] adamantane-1-carboxylate
CID 118906641
[1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate
CID 129106203
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356
3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid
CID 164746524
2-(2-methylpropanoyloxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 118049016
1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate
CID 118909140
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348

Frequently Asked Questions

What is the IUPAC name of [1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate?
The IUPAC name of [1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate (CID 118910590) is [1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate.
What is the SMILES notation for [1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate?
The canonical SMILES for [1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate is CC(C)C(=O)OCCOC(=O)C(F)(F)C(F)(F)OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate?
The InChIKey is LZCBMSVMWPARQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4O6/c1-11(2)15(25)28-3-4-29-17(27)19(21,22)20(23,24)30-16(26)18-8-12-5-13(9-18)7-14(6-12)10-18/h11-14H,3-10H2,1-2H3.
What are the key properties of [1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate?
[1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate has a molecular weight of 438.41 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate is sourced from PubChem (CID 118910590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).